CaSi2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-8372 · Space group: P-3m1 (#164)
Basic Information
Formula
CaSi2
MP-ID
mp-8372
Elements
2
Sites
3
Density
2.4872
g/cm³
Volume
64.26
ų
Cell a
3.8844
Å
Cell b
3.8844
Å
Cell c
4.9177
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
No
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 |
|---|---|---|---|
| 18.04 | 4.9177 | 4.1 | (0,0,0,1) |
| 26.50 | 3.3640 | 3.6 | (1,0,-1,0) |
| 26.50 | 3.3640 | 3.6 | (0,1,-1,0) |
| 26.50 | 3.3640 | 3.6 | (1,-1,0,0) |
| 32.24 | 2.7766 | 20.7 | (1,0,-1,1) |
| 32.24 | 2.7765 | 100.0 | (1,0,-1,-1) |
| 32.24 | 2.7765 | 100.0 | (0,1,-1,1) |
| 32.24 | 2.7765 | 100.0 | (1,-1,0,1) |
| 32.24 | 2.7765 | 20.7 | (1,-1,0,-1) |
| 32.24 | 2.7765 | 20.7 | (0,1,-1,-1) |
| 36.54 | 2.4589 | 40.4 | (0,0,0,2) |
| 45.70 | 1.9851 | 21.1 | (1,0,-1,2) |
| 45.70 | 1.9851 | 1.0 | (0,1,-1,2) |
| 45.70 | 1.9851 | 1.0 | (1,-1,0,2) |
| 45.70 | 1.9851 | 1.0 | (1,0,-1,-2) |
| 45.70 | 1.9851 | 21.1 | (1,-1,0,-2) |
| 45.70 | 1.9851 | 21.1 | (0,1,-1,-2) |
| 46.77 | 1.9422 | 38.1 | (1,1,-2,0) |
| 46.77 | 1.9422 | 38.1 | (2,-1,-1,0) |
| 46.77 | 1.9422 | 38.1 | (1,-2,1,0) |
| 56.11 | 1.6392 | 3.9 | (0,0,0,3) |
| 57.95 | 1.5915 | 16.6 | (2,0,-2,1) |
| 57.95 | 1.5915 | 3.3 | (2,0,-2,-1) |
| 57.95 | 1.5915 | 3.3 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.40738
eV/atom
Energy/atom
-8.60266
eV/atom
Energy above Hull
0.0195
eV/atom
Uncorrected Energy
-8.6027
eV/atom
Volume/atom
21.42
ų
c/a Ratio
1.2660
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
60.404
GPa
GVRH
34.761
GPa
Young's Modulus E
87.499
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.738
Vickers Hardness Est.
5.352
GPa
Ductility
Ductile
Anisotropy
1.649
Lame λ
37.230
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.690
Family
Binary Alloy
Matrix Element
Si · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6490
Homogeneous Poisson ν
0.2590
Debye Temperature
445.2
K
Sound Velocity
4,154.6
m/s
Homogeneity
0.2590
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8372
Reference Citation
The crystal structure and related material properties of CaSi2 were obtained from the Materials Project database (MP-ID: mp-8372, 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_CaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88441653
_cell_length_b 3.88436505
_cell_length_c 4.91772546
_cell_angle_alpha 89.99994760
_cell_angle_beta 89.99956730
_cell_angle_gamma 119.99953414
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi2
_chemical_formula_sum 'Ca1 Si2'
_cell_volume 64.26030482
_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
Ca Ca0 1 0.00000000 -0.00000000 -0.00000000 1.0
Si Si1 1 0.33333203 0.66666597 0.41562759 1.0
Si Si2 1 0.66666797 0.33333403 0.58437241 1.0
