Basic Information
Formula
VSi2
MP-ID
mp-11190
Elements
2
Sites
9
Density
4.7434
g/cm³
Volume
112.49
ų
Cell a
4.5363
Å
Cell b
4.5363
Å
Cell c
6.3125
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_422
Point Group
622
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 22.63 | 3.9285 | 1.5 | (1,-1,0,0) |
| 22.63 | 3.9285 | 1.5 | (0,1,-1,0) |
| 22.63 | 3.9285 | 1.5 | (1,0,-1,0) |
| 26.73 | 3.3354 | 14.4 | (1,-1,0,1) |
| 26.73 | 3.3354 | 14.4 | (0,1,-1,1) |
| 26.73 | 3.3353 | 14.4 | (1,0,-1,1) |
| 36.52 | 2.4605 | 6.2 | (1,-1,0,2) |
| 36.52 | 2.4605 | 6.2 | (0,1,-1,2) |
| 36.52 | 2.4605 | 6.2 | (1,0,-1,2) |
| 39.74 | 2.2681 | 14.0 | (1,-2,1,0) |
| 39.74 | 2.2681 | 14.0 | (2,-1,-1,0) |
| 39.74 | 2.2681 | 14.0 | (1,1,-2,0) |
| 42.34 | 2.1345 | 93.0 | (1,-2,1,1) |
| 42.34 | 2.1345 | 93.0 | (2,-1,-1,1) |
| 42.34 | 2.1345 | 93.0 | (1,1,-2,1) |
| 42.98 | 2.1042 | 100.0 | (0,0,0,3) |
| 46.22 | 1.9643 | 3.2 | (2,-2,0,0) |
| 46.22 | 1.9643 | 3.2 | (0,2,-2,0) |
| 46.22 | 1.9643 | 3.2 | (2,0,-2,0) |
| 49.49 | 1.8419 | 57.2 | (1,-2,1,2) |
| 49.49 | 1.8419 | 57.2 | (2,-1,-1,2) |
| 49.49 | 1.8419 | 57.2 | (1,1,-2,2) |
| 59.97 | 1.5426 | 7.8 | (1,-2,1,3) |
| 59.97 | 1.5426 | 7.8 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.45454
eV/atom
Energy/atom
-11.00025
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.1289
eV/atom
Volume/atom
12.50
ų
c/a Ratio
1.3916
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7805
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006940
μB/ų
Elastic Properties
KVRH
174.655
GPa
GVRH
148.681
GPa
Young's Modulus E
347.450
GPa
Poisson Ratio ν
0.168
Pugh Ratio K/G
1.175
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.057
Lame λ
75.534
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-11190
Reference Citation
The crystal structure and related material properties of VSi2 were obtained from the Materials Project database (MP-ID: mp-11190, 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_VSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53625585
_cell_length_b 4.53626603
_cell_length_c 6.31248384
_cell_angle_alpha 89.99999982
_cell_angle_beta 90.00000052
_cell_angle_gamma 120.00037076
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSi2
_chemical_formula_sum 'V3 Si6'
_cell_volume 112.49296037
_cell_formula_units_Z 3
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
V V0 1 -0.00000000 0.49999994 0.33332818 1.0
V V1 1 0.50000006 0.50000006 0.66665936 1.0
V V2 1 0.49999994 0.00000000 0.00001248 1.0
Si Si3 1 0.83720572 0.67440841 0.00000534 1.0
Si Si4 1 0.16279545 0.83720309 0.66666362 1.0
Si Si5 1 0.67441069 0.83720609 0.33333102 1.0
Si Si6 1 0.16279418 0.32559160 0.00000531 1.0
Si Si7 1 0.83720466 0.16279702 0.66666366 1.0
Si Si8 1 0.32558931 0.16279379 0.33333105 1.0
