CuS
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-760381 · Space group: F-43m (#216)
Basic Information
Formula
CuS
MP-ID
mp-760381
Elements
2
Sites
2
Density
4.6222
g/cm³
Volume
34.35
ų
Cell a
3.6487
Å
Cell b
3.6487
Å
Cell c
3.6488
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.99 | 2.9792 | 100.0 | (1,0,0) |
| 34.77 | 2.5801 | 7.5 | (1,0,1) |
| 34.77 | 2.5799 | 3.8 | (1,1,0) |
| 49.99 | 1.8244 | 19.5 | (1,1,2) |
| 49.99 | 1.8243 | 39.0 | (1,0,-1) |
| 59.40 | 1.5559 | 25.4 | (2,0,1) |
| 59.41 | 1.5557 | 12.7 | (1,1,-1) |
| 62.34 | 1.4896 | 2.6 | (2,0,0) |
| 73.39 | 1.2901 | 5.7 | (2,0,2) |
| 73.40 | 1.2899 | 2.9 | (2,2,0) |
| 81.27 | 1.1838 | 4.8 | (1,1,3) |
| 81.27 | 1.1838 | 9.7 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.26784
eV/atom
Energy/atom
-9.70826
eV/atom
Energy above Hull
0.0099
eV/atom
Uncorrected Energy
-9.7083
eV/atom
Volume/atom
17.17
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
81.684
GPa
GVRH
16.632
GPa
Young's Modulus E
46.725
GPa
Poisson Ratio ν
0.405
Pugh Ratio K/G
4.911
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.428
Lame λ
70.596
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
0.703
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4280
Homogeneous Poisson ν
0.4050
Debye Temperature
247.9
K
Sound Velocity
2,148.7
m/s
Homogeneity
0.4050
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-760381
Reference Citation
The crystal structure and related material properties of CuS were obtained from the Materials Project database (MP-ID: mp-760381, 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 3.64865238
_cell_length_b 3.64865238
_cell_length_c 3.64883597
_cell_angle_alpha 59.99833552
_cell_angle_beta 59.99833552
_cell_angle_gamma 60.00332896
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuS
_chemical_formula_sum 'Cu1 S1'
_cell_volume 34.34822658
_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 0.25000000 0.25000000 0.25000000 1.0
S S1 1 0.00000000 0.00000000 -0.00000000 1.0
