Cu25Se26

Traditional Materials TRA

MP-ID: mp-684923 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Cu25Se26

MP-ID

mp-684923

Elements

Sites

153

Density

5.8106

g/cm³

Volume

3,122.07

Å³

Cell a

14.4256

Cell b

14.4207

Cell c

17.3417

α Angle

90.00

β Angle

90.00

γ Angle

120.07

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
26.22	3.3984	19.2	(4,-3,-1,1)
26.25	3.3954	19.1	(1,-4,3,1)
26.25	3.3945	19.1	(3,1,-4,1)
27.72	3.2181	49.4	(4,-3,-1,2)
27.74	3.2155	49.6	(1,-4,3,2)
27.75	3.2148	49.7	(3,1,-4,2)
30.06	2.9723	13.7	(4,-3,-1,3)
30.09	2.9703	13.8	(1,-4,3,3)
30.09	2.9697	13.8	(3,1,-4,3)
30.94	2.8903	100.0	(0,0,0,6)
33.09	2.7070	1.6	(4,-3,-1,4)
33.11	2.7055	1.7	(1,-4,3,4)
33.12	2.7050	1.7	(3,1,-4,4)
41.67	2.1677	2.2	(0,0,0,8)
44.98	2.0154	9.6	(4,-3,-1,7)
44.99	2.0148	9.6	(1,-4,3,7)
45.00	2.0146	9.6	(3,1,-4,7)
45.34	2.0004	48.9	(5,-7,2,0)
45.35	1.9999	48.9	(7,-2,-5,0)
45.39	1.9980	48.8	(2,5,-7,0)
49.60	1.8378	26.9	(4,-3,-1,8)
49.62	1.8373	26.9	(1,-4,3,8)
49.62	1.8372	27.0	(3,1,-4,8)
53.12	1.7242	2.6	(8,-6,-2,1)

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Energy Properties

Formation Energy/atom

-0.18085

eV/atom

Energy/atom

-12.79399

eV/atom

Energy above Hull

0.0014

eV/atom

Uncorrected Energy

-3.9113

eV/atom

Volume/atom

20.41

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.510

Element Family

N/A

Solute Fraction

0.490

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.627

Family

Binary Alloy

Matrix Element

Se · 0.510

Related Tasks

Related computation task IDs (1)

aaabmzff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-684923

Reference Citation

The crystal structure and related material properties of Cu25Se26 were obtained from the Materials Project database (MP-ID: mp-684923, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Cu25Se26
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.42558681
_cell_length_b   14.42071233
_cell_length_c   17.34173474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06861507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu25Se26
_chemical_formula_sum   'Cu75 Se78'
_cell_volume   3122.07032422
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.12846722  0.94889983  0.39044881  1.0
  Cu  Cu1  1  0.12846722  0.94889983  0.10955119  1.0
  Cu  Cu2  1  0.02541286  0.58974300  0.60655077  1.0
  Cu  Cu3  1  0.02541286  0.58974300  0.89344923  1.0
  Cu  Cu4  1  0.25588287  0.89617249  0.89063593  1.0
  Cu  Cu5  1  0.25588287  0.89617249  0.60936407  1.0
  Cu  Cu6  1  0.20654257  0.72200192  0.75000000  1.0
  Cu  Cu7  1  0.20412407  0.71817257  0.38730553  1.0
  Cu  Cu8  1  0.20412407  0.71817257  0.11269447  1.0
  Cu  Cu9  1  0.10380330  0.35998561  0.60649117  1.0
  Cu  Cu10  1  0.10380330  0.35998561  0.89350883  1.0
  Cu  Cu11  1  0.10028594  0.36004300  0.25000000  1.0
  Cu  Cu12  1  0.05051434  0.17890057  0.10665222  1.0
  Cu  Cu13  1  0.05354063  0.17834083  0.75000000  1.0
  Cu  Cu14  1  0.05051434  0.17890057  0.39334778  1.0
  Cu  Cu15  1  0.32938608  0.66859667  0.25000000  1.0
  Cu  Cu16  1  0.33329188  0.66698345  0.89352644  1.0
  Cu  Cu17  1  0.33329188  0.66698345  0.60647356  1.0
  Cu  Cu18  1  0.28139196  0.48638018  0.39311870  1.0
  Cu  Cu19  1  0.28221263  0.48729335  0.75000000  1.0
  Cu  Cu20  1  0.28139196  0.48638018  0.10688130  1.0
  Cu  Cu21  1  0.56373009  0.97444261  0.60639312  1.0
  Cu  Cu22  1  0.56373009  0.97444261  0.89360688  1.0
  Cu  Cu23  1  0.56198278  0.97533251  0.25000000  1.0
  Cu  Cu24  1  0.51284932  0.79476721  0.75000000  1.0
  Cu  Cu25  1  0.51323569  0.79581493  0.10684297  1.0
  Cu  Cu26  1  0.51323569  0.79581493  0.39315703  1.0
  Cu  Cu27  1  0.17758793  0.12444267  0.25000000  1.0
  Cu  Cu28  1  0.17939234  0.12817544  0.60946900  1.0
  Cu  Cu29  1  0.17939234  0.12817544  0.89053100  1.0
  Cu  Cu30  1  0.41051529  0.43590258  0.25000000  1.0
  Cu  Cu31  1  0.41054524  0.43577364  0.60656152  1.0
  Cu  Cu32  1  0.41054524  0.43577364  0.89343848  1.0
  Cu  Cu33  1  0.35952943  0.25574132  0.10674042  1.0
  Cu  Cu34  1  0.35521389  0.25378008  0.75000000  1.0
  Cu  Cu35  1  0.35952943  0.25574132  0.39325958  1.0
  Cu  Cu36  1  0.64047493  0.74369336  0.60657170  1.0
  Cu  Cu37  1  0.64047493  0.74369336  0.89342830  1.0
  Cu  Cu38  1  0.64174524  0.74370870  0.25000000  1.0
  Cu  Cu39  1  0.58937864  0.56436549  0.39327283  1.0
  Cu  Cu40  1  0.58954221  0.56408713  0.75000000  1.0
  Cu  Cu41  1  0.58937864  0.56436549  0.10672717  1.0
  Cu  Cu42  1  0.82075123  0.87163551  0.10657048  1.0
  Cu  Cu43  1  0.82075123  0.87163551  0.39342952  1.0
  Cu  Cu44  1  0.82315991  0.87046623  0.75000000  1.0
  Cu  Cu45  1  0.48570584  0.20063719  0.25000000  1.0
  Cu  Cu46  1  0.48591674  0.20401086  0.89328877  1.0
  Cu  Cu47  1  0.48591674  0.20401086  0.60671123  1.0
  Cu  Cu48  1  0.43564432  0.02513560  0.39057524  1.0
  Cu  Cu49  1  0.43564432  0.02513560  0.10942476  1.0
  Cu  Cu50  1  0.43264783  0.02338080  0.75000000  1.0
  Cu  Cu51  1  0.71831472  0.51373903  0.89347806  1.0
  Cu  Cu52  1  0.72133775  0.51472508  0.25000000  1.0
  Cu  Cu53  1  0.71831472  0.51373903  0.60652194  1.0
  Cu  Cu54  1  0.66706395  0.33359341  0.39315605  1.0
  Cu  Cu55  1  0.66706395  0.33359341  0.10684395  1.0
  Cu  Cu56  1  0.66683921  0.33385267  0.75000000  1.0
  Cu  Cu57  1  0.95065693  0.81962473  0.25000000  1.0
  Cu  Cu58  1  0.94950889  0.82063424  0.60939801  1.0
  Cu  Cu59  1  0.94950889  0.82063424  0.89060199  1.0
  Cu  Cu60  1  0.89852414  0.64438867  0.75000000  1.0
  Cu  Cu61  1  0.89710942  0.64068179  0.39057802  1.0
  Cu  Cu62  1  0.89710942  0.64068179  0.10942198  1.0
  Cu  Cu63  1  0.79561463  0.28202905  0.60658947  1.0
  Cu  Cu64  1  0.79561463  0.28202905  0.89341053  1.0
  Cu  Cu65  1  0.79883717  0.28476560  0.25000000  1.0
  Cu  Cu66  1  0.74380355  0.10375322  0.39338440  1.0
  Cu  Cu67  1  0.74380355  0.10375322  0.10661560  1.0
  Cu  Cu68  1  0.74328256  0.10235650  0.75000000  1.0
  Cu  Cu69  1  0.97471552  0.41019775  0.75000000  1.0
  Cu  Cu70  1  0.97495438  0.41081931  0.10948622  1.0
  Cu  Cu71  1  0.97495438  0.41081931  0.39051378  1.0
  Cu  Cu72  1  0.87199985  0.05093330  0.60673374  1.0
  Cu  Cu73  1  0.87199985  0.05093330  0.89326626  1.0
  Cu  Cu74  1  0.87166364  0.05126555  0.25000000  1.0
  Se  Se75  1  0.13162951  0.94656511  0.25000000  1.0
  Se  Se76  1  0.07623163  0.76914462  0.07078788  1.0
  Se  Se77  1  0.07623163  0.76914462  0.42921212  1.0
  Se  Se78  1  0.07684543  0.76925491  0.56893604  1.0
  Se  Se79  1  0.07684543  0.76925491  0.93106396  1.0
  Se  Se80  1  0.02587793  0.58973217  0.75000000  1.0
  Se  Se81  1  0.25140612  0.89973095  0.75000000  1.0
  Se  Se82  1  0.20304777  0.71896270  0.25000000  1.0
  Se  Se83  1  0.15409669  0.53978462  0.42888568  1.0
  Se  Se84  1  0.15409669  0.53978462  0.07111432  1.0
  Se  Se85  1  0.15370872  0.53877136  0.56855751  1.0
  Se  Se86  1  0.15370872  0.53877136  0.93144249  1.0
  Se  Se87  1  0.10244328  0.35814874  0.75000000  1.0
  Se  Se88  1  0.38412433  0.84638560  0.93128391  1.0
  Se  Se89  1  0.05186251  0.18026236  0.25000000  1.0
  Se  Se90  1  0.38412433  0.84638560  0.56871609  1.0
  Se  Se91  1  0.38330695  0.84537772  0.42909561  1.0
  Se  Se92  1  0.38330695  0.84537772  0.07090439  1.0
  Se  Se93  1  0.00064297  0.99978146  0.06929808  1.0
  Se  Se94  1  0.00031193  0.99971830  0.57028024  1.0
  Se  Se95  1  0.33266073  0.66680210  0.75000000  1.0
  Se  Se96  1  0.28291974  0.48801971  0.25000000  1.0
  Se  Se97  1  0.56325385  0.97446921  0.75000000  1.0
  Se  Se98  1  0.23089998  0.30700552  0.56994721  1.0
  Se  Se99  1  0.23089998  0.30700552  0.93005279  1.0
  Se  Se100  1  0.23095414  0.30702923  0.06976907  1.0
  Se  Se101  1  0.23095414  0.30702923  0.43023093  1.0
  Se  Se102  1  0.51313549  0.79457979  0.25000000  1.0
  Se  Se103  1  0.17720503  0.12089389  0.75000000  1.0
  Se  Se104  1  0.46118914  0.61517272  0.56974816  1.0
  Se  Se105  1  0.46118914  0.61517272  0.93025184  1.0
  Se  Se106  1  0.46131740  0.61558860  0.06990917  1.0
  Se  Se107  1  0.46131740  0.61558860  0.43009083  1.0
  Se  Se108  1  0.41000427  0.43508732  0.75000000  1.0
  Se  Se109  1  0.69226238  0.92359503  0.56971245  1.0
  Se  Se110  1  0.69226238  0.92359503  0.93028755  1.0
  Se  Se111  1  0.35870448  0.25609109  0.25000000  1.0
  Se  Se112  1  0.69330334  0.92398561  0.42991813  1.0
  Se  Se113  1  0.69330334  0.92398561  0.07008187  1.0
  Se  Se114  1  0.30614904  0.07539319  0.93006625  1.0
  Se  Se115  1  0.30614904  0.07539319  0.56993375  1.0
  Se  Se116  1  0.64163497  0.74387139  0.75000000  1.0
  Se  Se117  1  0.30751074  0.07603292  0.43032548  1.0
  Se  Se118  1  0.30751074  0.07603292  0.06967452  1.0
  Se  Se119  1  0.59072620  0.56389456  0.25000000  1.0
  Se  Se120  1  0.53886158  0.38436904  0.93004417  1.0
  Se  Se121  1  0.53886158  0.38436904  0.56995583  1.0
  Se  Se122  1  0.53876421  0.38462465  0.06964095  1.0
  Se  Se123  1  0.53876421  0.38462465  0.43035905  1.0
  Se  Se124  1  0.82172468  0.87170433  0.25000000  1.0
  Se  Se125  1  0.48734734  0.20553838  0.75000000  1.0
  Se  Se126  1  0.76982823  0.69364935  0.56988615  1.0
  Se  Se127  1  0.76982823  0.69364935  0.93011385  1.0
  Se  Se128  1  0.76935688  0.69178531  0.43030593  1.0
  Se  Se129  1  0.76935688  0.69178531  0.06969407  1.0
  Se  Se130  1  0.42814369  0.01932734  0.25000000  1.0
  Se  Se131  1  0.71878843  0.51357818  0.75000000  1.0
  Se  Se132  1  0.66558602  0.33219634  0.25000000  1.0
  Se  Se133  1  0.61534079  0.15446680  0.56977336  1.0
  Se  Se134  1  0.61534079  0.15446680  0.93022664  1.0
  Se  Se135  1  0.61436407  0.15367830  0.43019198  1.0
  Se  Se136  1  0.95607009  0.82550296  0.75000000  1.0
  Se  Se137  1  0.61436407  0.15367830  0.06980802  1.0
  Se  Se138  1  0.90138122  0.63988133  0.25000000  1.0
  Se  Se139  1  0.84656014  0.46167639  0.07040335  1.0
  Se  Se140  1  0.84656014  0.46167639  0.42959665  1.0
  Se  Se141  1  0.84596631  0.46144372  0.93079868  1.0
  Se  Se142  1  0.84596631  0.46144372  0.56920132  1.0
  Se  Se143  1  0.79482138  0.28223943  0.75000000  1.0
  Se  Se144  1  0.74320449  0.10298171  0.25000000  1.0
  Se  Se145  1  0.97718273  0.41803556  0.25000000  1.0
  Se  Se146  1  0.92361149  0.23192395  0.06998927  1.0
  Se  Se147  1  0.92361149  0.23192395  0.43001073  1.0
  Se  Se148  1  0.92402434  0.23072131  0.56967682  1.0
  Se  Se149  1  0.92402434  0.23072131  0.93032318  1.0
  Se  Se150  1  0.87148429  0.05100584  0.75000000  1.0
  Se  Se151  1  0.00064297  0.99978146  0.43070192  1.0
  Se  Se152  1  0.00031193  0.99971830  0.92971976  1.0

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