CuS
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1023128 · Space group: Fm-3m (#225)
Basic Information
Formula
CuS
MP-ID
mp-1023128
Elements
2
Sites
2
Density
5.4652
g/cm³
Volume
29.05
ų
Cell a
3.4505
Å
Cell b
3.4505
Å
Cell c
3.4505
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.76 | 2.8174 | 24.9 | (1,1,1) |
| 36.84 | 2.4399 | 100.0 | (1,1,0) |
| 53.08 | 1.7253 | 64.4 | (2,1,1) |
| 63.20 | 1.4713 | 10.0 | (2,2,1) |
| 66.36 | 1.4087 | 20.8 | (2,2,2) |
| 78.38 | 1.2200 | 9.5 | (2,2,0) |
| 87.04 | 1.1195 | 3.4 | (3,2,2) |
| 89.90 | 1.0912 | 27.4 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.15288
eV/atom
Energy/atom
-9.59330
eV/atom
Energy above Hull
0.1249
eV/atom
Uncorrected Energy
-4.1867
eV/atom
Volume/atom
14.53
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
KVRH
104.037
GPa
GVRH
40.689
GPa
Young's Modulus E
107.989
GPa
Poisson Ratio ν
0.327
Pugh Ratio K/G
2.557
Vickers Hardness Est.
2.828
GPa
Ductility
Brittle
Anisotropy
0.316
Lame λ
76.911
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.626
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3160
Homogeneous Poisson ν
0.3270
Debye Temperature
373.1
K
Sound Velocity
3,058.4
m/s
Homogeneity
0.3270
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023128
Reference Citation
The crystal structure and related material properties of CuS were obtained from the Materials Project database (MP-ID: mp-1023128, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45054391
_cell_length_b 3.45054391
_cell_length_c 3.45054391
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuS
_chemical_formula_sum 'Cu1 S1'
_cell_volume 29.05010314
_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 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.50000000 0.50000000 0.50000000 1.0
