CuS2
Traditional Materials TRAMP-ID: mp-849086 · Space group: Pnnm (#58)
Basic Information
Formula
CuS2
MP-ID
mp-849086
Elements
2
Sites
6
Density
4.3312
g/cm³
Volume
97.90
ų
Cell a
3.5923
Å
Cell b
4.6974
Å
Cell c
5.8015
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.38 | 3.6508 | 34.8 | (0,1,-1) |
| 24.38 | 3.6507 | 34.8 | (0,1,1) |
| 29.24 | 3.0542 | 5.8 | (1,0,1) |
| 30.82 | 2.9008 | 76.9 | (0,0,2) |
| 31.35 | 2.8535 | 100.0 | (1,-1,0) |
| 31.35 | 2.8535 | 100.0 | (1,1,0) |
| 35.04 | 2.5606 | 9.0 | (1,-1,1) |
| 35.04 | 2.5606 | 9.0 | (1,1,-1) |
| 35.04 | 2.5606 | 9.0 | (1,-1,-1) |
| 35.04 | 2.5606 | 9.0 | (1,1,1) |
| 36.40 | 2.4681 | 20.2 | (0,1,-2) |
| 36.40 | 2.4681 | 20.2 | (0,1,2) |
| 38.32 | 2.3487 | 6.3 | (0,2,0) |
| 41.48 | 2.1771 | 4.7 | (0,2,-1) |
| 41.48 | 2.1771 | 4.7 | (0,2,1) |
| 44.54 | 2.0343 | 21.4 | (1,-1,2) |
| 44.54 | 2.0343 | 21.4 | (1,1,-2) |
| 44.54 | 2.0342 | 21.4 | (1,-1,-2) |
| 44.54 | 2.0342 | 21.4 | (1,1,2) |
| 48.92 | 1.8619 | 25.3 | (1,-2,1) |
| 48.92 | 1.8619 | 25.3 | (1,2,-1) |
| 48.92 | 1.8618 | 25.3 | (1,-2,-1) |
| 48.92 | 1.8618 | 25.3 | (1,2,1) |
| 49.96 | 1.8254 | 9.2 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.18029
eV/atom
Energy/atom
-9.15191
eV/atom
Energy above Hull
0.0049
eV/atom
Uncorrected Energy
-9.1519
eV/atom
Volume/atom
16.32
ų
c/a Ratio
1.6150
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.699
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849086
Reference Citation
The crystal structure and related material properties of CuS2 were obtained from the Materials Project database (MP-ID: mp-849086, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59231407
_cell_length_b 4.69742684
_cell_length_c 5.80153229
_cell_angle_alpha 90.00103458
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00002179
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuS2
_chemical_formula_sum 'Cu2 S4'
_cell_volume 97.89872550
_cell_formula_units_Z 2
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
Cu Cu1 1 0.00000000 -0.00000000 -0.00000000 1.0
S S2 1 0.49999997 0.32834899 0.89565642 1.0
S S3 1 0.00000003 0.17164901 0.39565843 1.0
S S4 1 -0.00000003 0.82835099 0.60434157 1.0
S S5 1 0.50000003 0.67165101 0.10434358 1.0
