CoS2
Traditional Materials TRAMP-ID: mp-850049 · Space group: Pbca (#61)
Basic Information
Formula
CoS2
MP-ID
mp-850049
Elements
2
Sites
12
Density
4.8673
g/cm³
Volume
167.94
ų
Cell a
5.4444
Å
Cell b
5.5685
Å
Cell c
5.5395
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
90.00
°
Space Group
Pbca
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 |
|---|---|---|---|
| 28.01 | 3.1853 | 56.3 | (1,1,1) |
| 28.02 | 3.1848 | 56.3 | (1,1,-1) |
| 32.15 | 2.7842 | 100.0 | (0,2,0) |
| 32.32 | 2.7697 | 100.0 | (0,0,2) |
| 32.90 | 2.7222 | 91.5 | (2,0,0) |
| 36.11 | 2.4877 | 47.0 | (0,2,1) |
| 36.39 | 2.4689 | 23.4 | (1,0,2) |
| 36.40 | 2.4684 | 23.6 | (1,0,-2) |
| 36.75 | 2.4456 | 45.1 | (2,1,0) |
| 39.84 | 2.2628 | 20.6 | (1,2,1) |
| 39.84 | 2.2626 | 20.7 | (1,2,-1) |
| 39.95 | 2.2570 | 19.8 | (1,1,2) |
| 39.95 | 2.2566 | 19.7 | (1,1,-2) |
| 40.31 | 2.2374 | 19.4 | (2,1,1) |
| 40.32 | 2.2371 | 19.4 | (2,1,-1) |
| 46.23 | 1.9636 | 53.1 | (0,2,2) |
| 46.66 | 1.9465 | 51.2 | (2,2,0) |
| 46.79 | 1.9417 | 25.5 | (2,0,2) |
| 46.80 | 1.9413 | 25.4 | (2,0,-2) |
| 54.82 | 1.6747 | 49.6 | (1,3,1) |
| 54.82 | 1.6746 | 49.4 | (1,3,-1) |
| 55.04 | 1.6684 | 48.4 | (1,1,3) |
| 55.05 | 1.6682 | 48.2 | (1,1,-3) |
| 55.80 | 1.6475 | 47.5 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.45292
eV/atom
Energy/atom
-10.22035
eV/atom
Energy above Hull
0.0019
eV/atom
Uncorrected Energy
-5.4824
eV/atom
Volume/atom
13.99
ų
c/a Ratio
1.0175
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0122
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.023890
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
0.701
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850049
Reference Citation
The crystal structure and related material properties of CoS2 were obtained from the Materials Project database (MP-ID: mp-850049, 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 5.44437703
_cell_length_b 5.56848400
_cell_length_c 5.53947703
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.98720852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS2
_chemical_formula_sum 'Co4 S8'
_cell_volume 167.93991338
_cell_formula_units_Z 4
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 0.00000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.50000000 1.0
S S4 1 0.38685300 0.38804500 0.38873500 1.0
S S5 1 0.38685300 0.11195500 0.88873500 1.0
S S6 1 0.88689300 0.11217600 0.61154300 1.0
S S7 1 0.11310700 0.61217600 0.88845700 1.0
S S8 1 0.61314700 0.88804500 0.11126500 1.0
S S9 1 0.11310700 0.88782400 0.38845700 1.0
S S10 1 0.88689300 0.38782400 0.11154300 1.0
S S11 1 0.61314700 0.61195500 0.61126500 1.0
