VFeSb
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-10756 · Space group: F-43m (#216)
Basic Information
Formula
VFeSb
MP-ID
mp-10756
Elements
3
Sites
3
Density
6.7667
g/cm³
Volume
56.09
ų
Cell a
4.2966
Å
Cell b
4.2966
Å
Cell c
4.2966
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.39 | 3.5081 | 31.4 | (1,0,0) |
| 29.40 | 3.0381 | 42.9 | (1,1,0) |
| 42.06 | 2.1483 | 100.0 | (2,1,1) |
| 49.77 | 1.8321 | 14.7 | (2,2,1) |
| 52.14 | 1.7541 | 11.4 | (2,0,0) |
| 60.99 | 1.5191 | 15.7 | (2,2,0) |
| 67.15 | 1.3940 | 6.0 | (3,1,1) |
| 69.14 | 1.3587 | 14.4 | (3,2,1) |
| 76.86 | 1.2403 | 30.9 | (3,1,0) |
| 82.49 | 1.1694 | 4.6 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.16884
eV/atom
Energy/atom
-7.05881
eV/atom
Energy above Hull
0.4441
eV/atom
Uncorrected Energy
-6.9948
eV/atom
Volume/atom
18.70
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5286
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.009430
μB/ų
Elastic Properties
KVRH
83.654
GPa
GVRH
11.035
GPa
Young's Modulus E
31.711
GPa
Poisson Ratio ν
0.437
Pugh Ratio K/G
7.581
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.062
Lame λ
76.297
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
3.8592
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.770%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1715
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.864
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
V-rich Multi-Component
Matrix Element
V · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0620
Homogeneous Poisson ν
0.4370
Debye Temperature
162.9
K
Sound Velocity
1,452.8
m/s
Homogeneity
0.4370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10756
Reference Citation
The crystal structure and related material properties of VFeSb were obtained from the Materials Project database (MP-ID: mp-10756, 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_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29656606
_cell_length_b 4.29656606
_cell_length_c 4.29656606
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSb
_chemical_formula_sum 'V1 Fe1 Sb1'
_cell_volume 56.08535640
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb2 1 0.25000000 0.25000000 0.25000000 1.0
