Basic Information
Formula
CrSi2
MP-ID
mp-8937
Elements
2
Sites
3
Density
5.1539
g/cm³
Volume
34.85
ų
Cell a
3.0550
Å
Cell b
3.0550
Å
Cell c
4.3139
Å
α Angle
110.74
°
β Angle
110.74
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 23.83 | 3.7341 | 29.1 | (0,0,1) |
| 31.64 | 2.8276 | 10.6 | (0,1,0) |
| 31.64 | 2.8276 | 10.6 | (0,1,-1) |
| 31.64 | 2.8276 | 10.6 | (1,0,-1) |
| 31.64 | 2.8276 | 10.6 | (1,0,0) |
| 41.82 | 2.1602 | 100.0 | (1,1,-1) |
| 41.82 | 2.1602 | 100.0 | (1,-1,0) |
| 47.09 | 1.9298 | 68.9 | (0,1,1) |
| 47.09 | 1.9298 | 68.9 | (1,0,-2) |
| 47.09 | 1.9298 | 68.9 | (0,1,-2) |
| 47.09 | 1.9298 | 68.9 | (1,0,1) |
| 48.70 | 1.8699 | 7.4 | (1,1,-2) |
| 48.70 | 1.8699 | 3.7 | (1,1,0) |
| 48.70 | 1.8699 | 3.7 | (1,-1,1) |
| 48.78 | 1.8671 | 1.9 | (0,0,2) |
| 60.62 | 1.5275 | 30.9 | (0,2,-1) |
| 60.62 | 1.5275 | 30.9 | (2,0,-1) |
| 66.09 | 1.4138 | 1.2 | (0,2,0) |
| 66.09 | 1.4138 | 1.2 | (0,2,-2) |
| 66.09 | 1.4138 | 1.2 | (2,0,-2) |
| 66.09 | 1.4138 | 1.2 | (2,0,0) |
| 70.01 | 1.3439 | 1.3 | (1,2,-1) |
| 70.01 | 1.3439 | 1.3 | (2,1,-1) |
| 70.13 | 1.3419 | 2.6 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.25700
eV/atom
Energy/atom
-11.13063
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.1306
eV/atom
Volume/atom
11.62
ų
c/a Ratio
1.4121
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
KVRH
189.969
GPa
GVRH
171.077
GPa
Young's Modulus E
394.737
GPa
Poisson Ratio ν
0.154
Pugh Ratio K/G
1.110
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.206
Lame λ
75.918
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8937
Reference Citation
The crystal structure and related material properties of CrSi2 were obtained from the Materials Project database (MP-ID: mp-8937, 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_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05499608
_cell_length_b 3.05499835
_cell_length_c 4.31393026
_cell_angle_alpha 110.73738469
_cell_angle_beta 110.73741971
_cell_angle_gamma 89.99997597
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr1 Si2'
_cell_volume 34.85036279
_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 0.00000000 -0.00000000 0.00000000 1.0
Si Si1 1 0.66261389 0.66261389 0.32522778 1.0
Si Si2 1 0.33738611 0.33738611 0.67477222 1.0
