CuS2
传统材料 TRAMP-ID: mp-850099 · Space group: P-4m2 (#115)
Basic Information
Formula
CuS2
MP-ID
mp-850099
Elements
2
Sites
3
Density
4.0350
g/cm³
Volume
52.54
ų
Cell a
3.5515
Å
Cell b
3.5515
Å
Cell c
4.1656
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.33 | 4.1656 | 9.5 | (0,0,1) |
| 25.07 | 3.5515 | 62.3 | (1,0,0) |
| 33.15 | 2.7026 | 100.0 | (1,0,1) |
| 42.01 | 2.1507 | 68.6 | (1,1,1) |
| 43.45 | 2.0828 | 2.5 | (0,0,2) |
| 50.82 | 1.7966 | 28.6 | (1,0,2) |
| 51.46 | 1.7758 | 29.9 | (2,0,0) |
| 56.32 | 1.6335 | 3.2 | (2,0,1) |
| 57.48 | 1.6032 | 22.2 | (1,1,2) |
| 58.07 | 1.5883 | 11.0 | (2,1,0) |
| 62.59 | 1.4841 | 27.6 | (2,1,1) |
| 67.45 | 1.3885 | 6.2 | (0,0,3) |
| 69.57 | 1.3513 | 2.2 | (2,0,2) |
| 73.19 | 1.2932 | 5.3 | (1,0,3) |
| 75.24 | 1.2630 | 16.5 | (2,1,2) |
| 75.75 | 1.2557 | 8.9 | (2,2,0) |
| 81.26 | 1.1839 | 1.9 | (3,0,0) |
| 85.22 | 1.1388 | 5.7 | (3,0,1) |
| 89.62 | 1.0938 | 11.8 | (2,0,3) |
Energy Properties
Formation Energy/atom
0.35166
eV/atom
Energy/atom
-8.61996
eV/atom
Energy above Hull
0.5369
eV/atom
Uncorrected Energy
-3.6845
eV/atom
Volume/atom
17.51
ų
c/a Ratio
1.1729
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850099
Reference Citation
The crystal structure and related material properties of CuS2 were obtained from the Materials Project database (MP-ID: mp-850099, 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_CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55153800
_cell_length_b 3.55153800
_cell_length_c 4.16561600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuS2
_chemical_formula_sum 'Cu1 S2'
_cell_volume 52.54267319
_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 0.50000000 0.50000000 0.50000000 1.0
S S1 1 0.00000000 0.50000000 0.16044200 1.0
S S2 1 0.50000000 0.00000000 0.83955800 1.0
