Cu2H4C4N3O

High-Entropy Materials HEA

MP-ID: mp-686268 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Cu2H4C4N3O

MP-ID

mp-686268

Elements

Sites

Density

2.6047

g/cm³

Volume

604.85

Å³

Cell a

8.4052

Cell b

8.1730

Cell c

8.8579

α Angle

83.72

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
10.89	8.1240	100.0	(0,1,0)
14.00	6.3255	23.7	(0,1,1)
14.57	6.0797	9.4	(1,0,1)
15.17	5.8414	65.6	(1,1,0)
15.63	5.6696	45.9	(0,1,-1)
17.55	5.0542	66.9	(1,1,1)
18.88	4.7002	49.7	(1,1,-1)
20.17	4.4024	66.7	(0,0,2)
21.14	4.2026	89.7	(2,0,0)
21.88	4.0620	17.2	(0,2,0)
22.80	3.8998	3.1	(1,0,2)
23.09	3.8522	28.0	(0,2,1)
23.46	3.7927	5.5	(2,0,1)
23.84	3.7327	40.3	(2,1,0)
24.02	3.7045	11.1	(0,1,-2)
24.34	3.6573	21.6	(1,2,0)
24.34	3.6567	4.6	(1,1,2)
25.13	3.5439	3.6	(0,2,-1)
25.43	3.5019	42.3	(1,2,1)
25.45	3.5005	49.2	(2,1,1)
26.29	3.3899	5.0	(1,1,-2)
26.40	3.3762	16.5	(2,1,-1)
27.31	3.2655	24.7	(1,2,-1)
28.22	3.1628	2.1	(0,2,2)

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Energy Properties

Formation Energy/atom

0.37674

eV/atom

Energy/atom

-5.95653

eV/atom

Energy above Hull

0.7847

eV/atom

Uncorrected Energy

-5.9075

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

H · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5125

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.5745

J/mol·K

Ω Parameter

2.4001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.498%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4503

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9397

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaccads aaacytrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-686268

Reference Citation

The crystal structure and related material properties of Cu2H4C4N3O were obtained from the Materials Project database (MP-ID: mp-686268, 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_Cu2H4C4N3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40522600
_cell_length_b   8.17302600
_cell_length_c   8.85787005
_cell_angle_alpha   83.71901023
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H4C4N3O
_chemical_formula_sum   'Cu8 H16 C16 N12 O4'
_cell_volume   604.84875270
_cell_formula_units_Z   4
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  0.23845700  0.24040300  0.58377600  1.0
  Cu  Cu1  1  0.20301100  0.27021800  0.87877500  1.0
  Cu  Cu2  1  0.73845700  0.75959700  0.41622400  1.0
  Cu  Cu3  1  0.70301100  0.72978200  0.12122500  1.0
  Cu  Cu4  1  0.31714600  0.86357500  0.41487400  1.0
  Cu  Cu5  1  0.26562200  0.95507400  0.13892200  1.0
  Cu  Cu6  1  0.81714600  0.13642500  0.58512600  1.0
  Cu  Cu7  1  0.76562200  0.04492600  0.86107800  1.0
  H  H8  1  0.38449500  0.72227700  0.65687800  1.0
  H  H9  1  0.15680400  0.70233200  0.85220700  1.0
  H  H10  1  0.31096500  0.33087100  0.72632500  1.0
  H  H11  1  0.72251700  0.37106800  0.87255100  1.0
  H  H12  1  0.68601000  0.95214700  0.64046700  1.0
  H  H13  1  0.98612500  0.88247400  0.04279000  1.0
  H  H14  1  0.28042700  0.87522400  0.86343800  1.0
  H  H15  1  0.17389000  0.78588500  0.58897200  1.0
  H  H16  1  0.67389000  0.21411500  0.41102800  1.0
  H  H17  1  0.78042700  0.12477600  0.13656200  1.0
  H  H18  1  0.18601000  0.04785300  0.35953300  1.0
  H  H19  1  0.48612500  0.11752600  0.95721000  1.0
  H  H20  1  0.22251700  0.62893200  0.12744900  1.0
  H  H21  1  0.81096500  0.66912900  0.27367500  1.0
  H  H22  1  0.88449500  0.27772300  0.34312200  1.0
  H  H23  1  0.65680400  0.29766800  0.14779300  1.0
  C  C24  1  0.76130200  0.25293900  0.08554100  1.0
  C  C25  1  0.58965100  0.25654400  0.49607000  1.0
  C  C26  1  0.08269000  0.43144200  0.55745500  1.0
  C  C27  1  0.48780000  0.56464100  0.98402500  1.0
  C  C28  1  0.58269000  0.56855800  0.44254500  1.0
  C  C29  1  0.98780000  0.43535900  0.01597500  1.0
  C  C30  1  0.08965100  0.74345600  0.50393000  1.0
  C  C31  1  0.26130200  0.74706100  0.91445900  1.0
  C  C32  1  0.39964100  0.64843300  0.87129300  1.0
  C  C33  1  0.62734700  0.91613400  0.53323500  1.0
  C  C34  1  0.95901800  0.84864100  0.46771500  1.0
  C  C35  1  0.54019000  0.91065000  0.11009700  1.0
  C  C36  1  0.45901800  0.15135900  0.53228500  1.0
  C  C37  1  0.04019000  0.08935000  0.88990300  1.0
  C  C38  1  0.12734700  0.08386600  0.46676500  1.0
  C  C39  1  0.89964100  0.35156700  0.12870700  1.0
  N  N40  1  0.72489000  0.25506800  0.92727700  1.0
  N  N41  1  0.57863900  0.42523700  0.47971200  1.0
  N  N42  1  0.06536300  0.47387900  0.90513300  1.0
  N  N43  1  0.07863900  0.57476300  0.52028800  1.0
  N  N44  1  0.56536300  0.52612100  0.09486700  1.0
  N  N45  1  0.22489000  0.74493200  0.07272300  1.0
  N  N46  1  0.77054500  0.80854700  0.89591200  1.0
  N  N47  1  0.48983000  0.99265600  0.50416200  1.0
  N  N48  1  0.03661900  0.99434800  0.00664300  1.0
  N  N49  1  0.98983000  0.00734400  0.49583800  1.0
  N  N50  1  0.53661900  0.00565200  0.99335700  1.0
  N  N51  1  0.27054500  0.19145300  0.10408800  1.0
  O  O52  1  0.28832400  0.29504700  0.19261000  1.0
  O  O53  1  0.94547900  0.35702200  0.27467100  1.0
  O  O54  1  0.44547900  0.64297800  0.72532900  1.0
  O  O55  1  0.78832400  0.70495300  0.80739000  1.0

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