Basic Information
Formula
VFeTe
MP-ID
mp-961656
Elements
3
Sites
3
Density
7.8445
g/cm³
Volume
49.62
ų
Cell a
4.1246
Å
Cell b
4.1246
Å
Cell c
4.1246
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 |
|---|---|---|---|
| 26.47 | 3.3677 | 43.7 | (1,1,1) |
| 30.65 | 2.9165 | 33.4 | (1,1,0) |
| 43.90 | 2.0623 | 100.0 | (2,1,1) |
| 52.00 | 1.7587 | 20.5 | (2,2,1) |
| 54.49 | 1.6839 | 8.6 | (2,2,2) |
| 63.83 | 1.4583 | 15.5 | (2,2,0) |
| 70.35 | 1.3382 | 8.2 | (3,2,2) |
| 72.46 | 1.3043 | 10.9 | (3,2,1) |
| 80.70 | 1.1907 | 30.8 | (3,3,2) |
| 86.75 | 1.1226 | 6.4 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.21831
eV/atom
Energy/atom
-7.11738
eV/atom
Energy above Hull
0.1676
eV/atom
Uncorrected Energy
-6.9767
eV/atom
Volume/atom
16.54
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
0.9947
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.020050
μB/ų
Elastic Properties
KVRH
134.140
GPa
GVRH
53.837
GPa
Young's Modulus E
142.453
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.492
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.403
Lame λ
98.249
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
4.6159
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.301%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1926
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.111
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961656
Reference Citation
The crystal structure and related material properties of VFeTe were obtained from the Materials Project database (MP-ID: mp-961656, 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_VFeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12456234
_cell_length_b 4.12456234
_cell_length_c 4.12456234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeTe
_chemical_formula_sum 'V1 Fe1 Te1'
_cell_volume 49.61564235
_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 0.25000000 0.25000000 0.25000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Te Te2 1 0.75000000 0.75000000 0.75000000 1.0
