CrS2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-755263 · Space group: P-3m1 (#164)
Basic Information
Formula
CrS2
MP-ID
mp-755263
Elements
2
Sites
3
Density
3.6281
g/cm³
Volume
53.15
ų
Cell a
3.3578
Å
Cell b
3.3578
Å
Cell c
5.4432
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.28 | 5.4432 | 100.0 | (0,0,0,1) |
| 30.75 | 2.9080 | 2.8 | (1,-1,0,0) |
| 30.75 | 2.9080 | 2.8 | (1,0,-1,0) |
| 30.75 | 2.9079 | 2.8 | (0,1,-1,0) |
| 34.98 | 2.5649 | 54.6 | (1,-1,0,1) |
| 34.98 | 2.5649 | 54.6 | (1,0,-1,-1) |
| 34.98 | 2.5649 | 54.6 | (0,1,-1,1) |
| 45.66 | 1.9871 | 15.8 | (1,-1,0,2) |
| 45.66 | 1.9871 | 13.8 | (0,1,-1,-2) |
| 45.66 | 1.9871 | 13.8 | (1,0,-1,2) |
| 45.66 | 1.9871 | 29.6 | (1,0,-1,-2) |
| 45.66 | 1.9871 | 15.8 | (0,1,-1,2) |
| 50.29 | 1.8144 | 3.5 | (0,0,0,3) |
| 54.67 | 1.6789 | 15.5 | (2,-1,-1,0) |
| 54.67 | 1.6789 | 15.5 | (1,-2,1,0) |
| 54.67 | 1.6789 | 15.5 | (1,1,-2,0) |
| 57.44 | 1.6043 | 2.9 | (2,-1,-1,1) |
| 57.44 | 1.6043 | 2.9 | (1,-2,1,1) |
| 57.44 | 1.6043 | 2.9 | (2,-1,-1,-1) |
| 57.44 | 1.6043 | 2.9 | (1,-2,1,-1) |
| 57.44 | 1.6043 | 2.9 | (1,1,-2,-1) |
| 57.44 | 1.6043 | 2.9 | (1,1,-2,1) |
| 60.11 | 1.5393 | 10.2 | (0,1,-1,-3) |
| 60.11 | 1.5393 | 10.2 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.86919
eV/atom
Energy/atom
-6.84514
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0995
eV/atom
Volume/atom
17.72
ų
c/a Ratio
1.6210
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0935
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.039390
μB/ų
Elastic Properties
KVRH
33.052
GPa
GVRH
19.441
GPa
Young's Modulus E
48.762
GPa
Poisson Ratio ν
0.254
Pugh Ratio K/G
1.700
Vickers Hardness Est.
3.099
GPa
Ductility
Ductile
Anisotropy
4.521
Lame λ
20.091
GPa
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
0.703
Family
Binary Alloy
Matrix Element
S · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.5210
Homogeneous Poisson ν
0.2540
Debye Temperature
293.6
K
Sound Velocity
2,571.1
m/s
Homogeneity
0.2540
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-755263
Reference Citation
The crystal structure and related material properties of CrS2 were obtained from the Materials Project database (MP-ID: mp-755263, 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_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35782949
_cell_length_b 3.35782490
_cell_length_c 5.44316485
_cell_angle_alpha 90.00065783
_cell_angle_beta 89.99948956
_cell_angle_gamma 120.00061322
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrS2
_chemical_formula_sum 'Cr1 S2'
_cell_volume 53.14912502
_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
Cr Cr0 1 0.00000045 0.00000095 -0.00000088 1.0
S S1 1 0.33333410 0.66666423 0.24588567 1.0
S S2 1 0.66666545 0.33333482 0.75411420 1.0
