CoS2
Traditional Materials TRAMP-ID: mp-1042106 · Space group: I-42d (#122)
Basic Information
Formula
CoS2
MP-ID
mp-1042106
Elements
2
Sites
6
Density
3.2524
g/cm³
Volume
125.66
ų
Cell a
6.0429
Å
Cell b
6.0429
Å
Cell c
6.0429
Å
α Angle
130.21
°
β Angle
130.21
°
γ Angle
73.06
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 19.70 | 4.5063 | 100.0 | (1,0,0) |
| 30.94 | 2.8904 | 99.8 | (1,1,0) |
| 32.79 | 2.7311 | 14.5 | (2,1,-1) |
| 40.73 | 2.2151 | 17.6 | (1,0,1) |
| 48.93 | 1.8613 | 17.1 | (2,1,0) |
| 50.28 | 1.8145 | 4.1 | (3,2,-2) |
| 50.76 | 1.7986 | 20.6 | (0,0,2) |
| 52.08 | 1.7562 | 39.5 | (3,1,-1) |
| 54.97 | 1.6704 | 1.5 | (2,-1,1) |
| 60.64 | 1.5271 | 22.7 | (2,0,1) |
| 61.76 | 1.5021 | 5.7 | (3,0,0) |
| 62.92 | 1.4772 | 7.5 | (3,2,-1) |
| 62.97 | 1.4760 | 10.9 | (3,3,-2) |
| 67.03 | 1.3963 | 9.2 | (1,0,2) |
| 70.34 | 1.3385 | 2.5 | (4,3,-3) |
| 73.17 | 1.2934 | 1.4 | (2,1,1) |
| 74.24 | 1.2774 | 3.2 | (4,1,-1) |
| 74.63 | 1.2718 | 5.6 | (2,-2,2) |
| 78.08 | 1.2240 | 4.4 | (2,-1,2) |
| 78.85 | 1.2139 | 2.9 | (4,4,-4) |
| 81.21 | 1.1845 | 2.0 | (4,3,-2) |
| 82.94 | 1.1641 | 4.2 | (1,1,2) |
| 83.93 | 1.1529 | 2.3 | (3,0,1) |
| 85.01 | 1.1410 | 8.6 | (4,2,-1) |
Energy Properties
Formation Energy/atom
-0.13739
eV/atom
Energy/atom
-9.90483
eV/atom
Energy above Hull
0.3174
eV/atom
Uncorrected Energy
-5.1669
eV/atom
Volume/atom
20.94
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
0.0000
μB
Mag. Ordering
NM
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
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042106
Reference Citation
The crystal structure and related material properties of CoS2 were obtained from the Materials Project database (MP-ID: mp-1042106, 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_CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04294120
_cell_length_b 6.04294120
_cell_length_c 6.04294120
_cell_angle_alpha 130.21498229
_cell_angle_beta 130.21498229
_cell_angle_gamma 73.06331350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS2
_chemical_formula_sum 'Co2 S4'
_cell_volume 125.66071987
_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
Co Co0 1 0.75000000 0.25000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.87500000 0.90706600 0.53206600 1.0
S S3 1 0.09293400 0.62500000 0.96793400 1.0
S S4 1 0.37500000 0.34293400 0.46793400 1.0
S S5 1 0.65706600 0.12500000 0.03206600 1.0
