Cu27Se20
Traditional Materials TRAMP-ID: mp-684606 · Space group: R3m (#160)
Basic Information
Formula
Cu27Se20
MP-ID
mp-684606
Elements
2
Sites
47
Density
6.0136
g/cm³
Volume
909.83
ų
Cell a
4.0222
Å
Cell b
4.0222
Å
Cell c
79.8389
Å
α Angle
59.75
°
β Angle
59.75
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.36 | 64.9401 | 100.0 | (0,0,1) |
| 5.44 | 16.2350 | 1.1 | (0,0,4) |
| 27.19 | 3.2799 | 7.6 | (0,1,0) |
| 27.19 | 3.2799 | 15.3 | (1,1,20) |
| 27.47 | 3.2470 | 7.5 | (0,0,20) |
| 45.08 | 2.0111 | 20.2 | (2,1,20) |
| 45.44 | 1.9959 | 19.4 | (1,0,-20) |
| 53.44 | 1.7145 | 2.2 | (0,2,20) |
| 53.44 | 1.7145 | 1.1 | (2,0,20) |
| 53.60 | 1.7097 | 6.7 | (2,1,0) |
| 53.92 | 1.7003 | 3.1 | (1,0,40) |
| 65.94 | 1.4166 | 6.0 | (2,2,0) |
| 72.44 | 1.3047 | 2.2 | (3,2,40) |
| 73.25 | 1.2923 | 1.3 | (1,0,-40) |
| 83.21 | 1.1611 | 2.1 | (0,3,20) |
| 83.21 | 1.1611 | 1.0 | (3,0,20) |
| 83.46 | 1.1581 | 1.0 | (1,3,0) |
| 83.46 | 1.1581 | 5.1 | (2,-1,-20) |
| 84.24 | 1.1494 | 2.8 | (1,0,60) |
| 89.68 | 1.0933 | 1.0 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.13380
eV/atom
Energy/atom
-12.45497
eV/atom
Energy above Hull
0.0549
eV/atom
Uncorrected Energy
-3.9183
eV/atom
Volume/atom
19.36
ų
c/a Ratio
19.8498
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.574
Element Family
N/A
Solute Fraction
0.426
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Cu-based Alloy
Matrix Element
Cu · 0.574
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-684606
Reference Citation
The crystal structure and related material properties of Cu27Se20 were obtained from the Materials Project database (MP-ID: mp-684606, 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_Cu27Se20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02215130
_cell_length_b 4.02215163
_cell_length_c 79.83886727
_cell_angle_alpha 59.74936109
_cell_angle_beta 59.74935841
_cell_angle_gamma 59.99999889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu27Se20
_chemical_formula_sum 'Cu27 Se20'
_cell_volume 909.83048485
_cell_formula_units_Z 1
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 0.24603300 0.24603300 0.06309500 1.0
Cu Cu1 1 0.75459900 0.75459900 0.03681000 1.0
Cu Cu2 1 0.24456900 0.24456900 0.16331500 1.0
Cu Cu3 1 0.74455700 0.74455700 0.08831600 1.0
Cu Cu4 1 0.75515100 0.75515100 0.13672700 1.0
Cu Cu5 1 0.74424600 0.74424600 0.18836300 1.0
Cu Cu6 1 0.74186600 0.74186600 0.23872000 1.0
Cu Cu7 1 0.74988000 0.74988000 0.28751800 1.0
Cu Cu8 1 0.74957200 0.74957200 0.33756400 1.0
Cu Cu9 1 0.74943000 0.74943000 0.38758500 1.0
Cu Cu10 1 0.74953300 0.74953300 0.43757000 1.0
Cu Cu11 1 0.74958900 0.74958900 0.48756200 1.0
Cu Cu12 1 0.74931600 0.74931600 0.53760300 1.0
Cu Cu13 1 0.24603600 0.24603600 0.66309500 1.0
Cu Cu14 1 0.74977700 0.74977700 0.58753300 1.0
Cu Cu15 1 0.76308800 0.76308800 0.63553700 1.0
Cu Cu16 1 0.74413400 0.74413400 0.68838000 1.0
Cu Cu17 1 0.24553500 0.24553500 0.76317000 1.0
Cu Cu18 1 0.75465200 0.75465200 0.73680200 1.0
Cu Cu19 1 0.74381400 0.74381400 0.78842800 1.0
Cu Cu20 1 0.25394100 0.25394100 0.86190900 1.0
Cu Cu21 1 0.75432000 0.75432000 0.83685200 1.0
Cu Cu22 1 0.24998500 0.24998500 0.91250200 1.0
Cu Cu23 1 0.24368500 0.24368500 0.96344700 1.0
Cu Cu24 1 0.75811300 0.75811300 0.88628300 1.0
Cu Cu25 1 0.74935700 0.74935700 0.93759700 1.0
Cu Cu26 1 0.73521300 0.73521300 0.98971800 1.0
Se Se27 1 0.99767400 0.99767400 0.00034900 1.0
Se Se28 1 0.00797900 0.00797900 0.04880300 1.0
Se Se29 1 0.99742600 0.99742600 0.10038600 1.0
Se Se30 1 0.00741000 0.00741000 0.14888800 1.0
Se Se31 1 0.99429700 0.99429700 0.20085500 1.0
Se Se32 1 0.00083000 0.00083000 0.24987500 1.0
Se Se33 1 0.99990100 0.99990100 0.30001500 1.0
Se Se34 1 0.00031600 0.00031600 0.34995300 1.0
Se Se35 1 0.00050600 0.00050600 0.39992400 1.0
Se Se36 1 0.00017600 0.00017600 0.44997400 1.0
Se Se37 1 0.00045000 0.00045000 0.49993200 1.0
Se Se38 1 0.00090300 0.00090300 0.54986500 1.0
Se Se39 1 0.00514700 0.00514700 0.59922800 1.0
Se Se40 1 0.00658700 0.00658700 0.64901200 1.0
Se Se41 1 0.99741000 0.99741000 0.70038800 1.0
Se Se42 1 0.00777500 0.00777500 0.74883400 1.0
Se Se43 1 0.99702700 0.99702700 0.80044600 1.0
Se Se44 1 0.00906800 0.00906800 0.84864000 1.0
Se Se45 1 0.00020000 0.00020000 0.89997000 1.0
Se Se46 1 0.99892500 0.99892500 0.95016100 1.0
