V6Si5
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976 · Space group: Ibam (#72)
Basic Information
Formula
V6Si5
MP-ID
mp-976
Elements
2
Sites
22
Density
5.2324
g/cm³
Volume
283.13
ų
Cell a
4.8021
Å
Cell b
7.4475
Å
Cell c
9.0721
Å
α Angle
114.23
°
β Angle
105.35
°
γ Angle
90.00
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 11.18 | 7.9167 | 5.4 | (0,0,1) |
| 20.63 | 4.3062 | 7.3 | (0,1,1) |
| 20.63 | 4.3061 | 7.3 | (0,1,-2) |
| 22.46 | 3.9584 | 8.6 | (0,0,2) |
| 23.90 | 3.7238 | 3.9 | (0,2,-1) |
| 24.76 | 3.5957 | 1.1 | (1,-1,-1) |
| 24.76 | 3.5956 | 1.1 | (1,1,0) |
| 24.76 | 3.5956 | 1.2 | (1,-1,1) |
| 24.76 | 3.5955 | 1.1 | (1,1,-2) |
| 26.45 | 3.3697 | 22.8 | (0,2,0) |
| 26.45 | 3.3696 | 22.8 | (0,2,-2) |
| 30.68 | 2.9142 | 10.9 | (0,1,2) |
| 30.68 | 2.9141 | 10.9 | (0,1,-3) |
| 30.91 | 2.8932 | 3.9 | (1,-2,0) |
| 30.91 | 2.8932 | 3.9 | (1,-2,1) |
| 30.91 | 2.8931 | 3.9 | (1,2,-1) |
| 30.91 | 2.8931 | 3.9 | (1,2,-2) |
| 31.66 | 2.8260 | 14.8 | (1,1,1) |
| 31.66 | 2.8260 | 14.8 | (1,-1,-2) |
| 31.66 | 2.8260 | 14.7 | (1,-1,2) |
| 31.66 | 2.8259 | 14.7 | (1,1,-3) |
| 33.97 | 2.6389 | 2.5 | (0,0,3) |
| 34.91 | 2.5702 | 1.9 | (1,-2,-1) |
| 34.91 | 2.5702 | 1.8 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.55753
eV/atom
Energy/atom
-12.23083
eV/atom
Energy above Hull
0.0105
eV/atom
Uncorrected Energy
-12.2308
eV/atom
Volume/atom
12.87
ų
c/a Ratio
1.8892
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0045
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
185.901
GPa
GVRH
120.052
GPa
Young's Modulus E
296.361
GPa
Poisson Ratio ν
0.234
Pugh Ratio K/G
1.549
Vickers Hardness Est.
16.736
GPa
Ductility
Ductile
Anisotropy
0.113
Lame λ
105.866
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.845
Family
Binary Alloy
Matrix Element
V · 0.545
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1130
Homogeneous Poisson ν
0.2340
Debye Temperature
674.2
K
Sound Velocity
5,308.2
m/s
Homogeneity
0.2340
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976
Reference Citation
The crystal structure and related material properties of V6Si5 were obtained from the Materials Project database (MP-ID: mp-976, 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_V6Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80213659
_cell_length_b 7.44750289
_cell_length_c 9.07204754
_cell_angle_alpha 114.23121632
_cell_angle_beta 105.34569644
_cell_angle_gamma 90.00128515
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6Si5
_chemical_formula_sum 'V12 Si10'
_cell_volume 283.13252681
_cell_formula_units_Z 2
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 0.06036767 0.31035595 0.62074629 1.0
V V1 1 0.43962073 0.68963351 0.37922780 1.0
V V2 1 0.93963233 0.68964405 0.37925371 1.0
V V3 1 0.56037927 0.31036649 0.62077220 1.0
V V4 1 0.14351292 0.25760915 0.28681899 1.0
V V5 1 0.85648708 0.74239085 0.71318101 1.0
V V6 1 0.35662837 0.97081159 0.71326771 1.0
V V7 1 0.64337163 0.02918841 0.28673229 1.0
V V8 1 0.43471776 0.68173508 0.86931194 1.0
V V9 1 0.56528224 0.31826492 0.13068806 1.0
V V10 1 0.06541225 0.81240841 0.13069423 1.0
V V11 1 0.93458775 0.18759159 0.86930577 1.0
Si Si12 1 0.75001904 0.00002035 0.00003640 1.0
Si Si13 1 0.24998096 0.99997965 0.99996360 1.0
Si Si14 1 0.28577385 0.58308685 0.57149429 1.0
Si Si15 1 0.71422615 0.41691315 0.42850571 1.0
Si Si16 1 0.21425531 0.01163641 0.42849839 1.0
Si Si17 1 0.78574469 0.98836359 0.57150161 1.0
Si Si18 1 0.06324549 0.47386660 0.12672816 1.0
Si Si19 1 0.93675451 0.52613340 0.87327184 1.0
Si Si20 1 0.43658411 0.34715059 0.87328761 1.0
Si Si21 1 0.56341589 0.65284941 0.12671239 1.0
