Basic Information
Formula
VFe3
MP-ID
mp-866134
Elements
2
Sites
4
Density
7.4956
g/cm³
Volume
48.40
ų
Cell a
4.0923
Å
Cell b
4.0924
Å
Cell c
4.0877
Å
α Angle
60.03
°
β Angle
60.04
°
γ Angle
59.91
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.27 | 2.0462 | 100.0 | (1,2,1) |
| 44.27 | 2.0461 | 100.0 | (2,1,1) |
| 44.27 | 2.0461 | 100.0 | (1,0,-1) |
| 44.27 | 2.0460 | 100.0 | (0,1,-1) |
| 44.32 | 2.0439 | 99.6 | (1,1,2) |
| 44.33 | 2.0435 | 99.6 | (1,-1,0) |
| 64.31 | 1.4486 | 29.5 | (2,2,0) |
| 64.48 | 1.4452 | 29.3 | (0,2,2) |
| 64.48 | 1.4450 | 29.3 | (2,0,2) |
| 81.43 | 1.1819 | 14.2 | (3,3,2) |
| 81.43 | 1.1818 | 14.2 | (1,1,-2) |
| 81.44 | 1.1818 | 14.2 | (1,3,0) |
| 81.44 | 1.1818 | 14.2 | (3,1,0) |
| 81.54 | 1.1805 | 14.2 | (2,3,3) |
| 81.55 | 1.1805 | 14.2 | (3,2,3) |
| 81.55 | 1.1805 | 14.2 | (0,1,3) |
| 81.55 | 1.1804 | 14.2 | (1,0,3) |
| 81.56 | 1.1803 | 14.2 | (0,3,1) |
| 81.56 | 1.1803 | 14.2 | (2,-1,-1) |
| 81.56 | 1.1803 | 14.2 | (3,0,1) |
| 81.56 | 1.1803 | 14.2 | (1,-2,1) |
Energy Properties
Formation Energy/atom
-0.12831
eV/atom
Energy/atom
-8.75180
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4272
eV/atom
Volume/atom
12.10
ų
c/a Ratio
0.9989
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.4913
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.113460
μB/ų
Elastic Properties
KVRH
195.459
GPa
GVRH
92.605
GPa
Young's Modulus E
239.924
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.111
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.471
Lame λ
133.722
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.931
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866134
Reference Citation
The crystal structure and related material properties of VFe3 were obtained from the Materials Project database (MP-ID: mp-866134, 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_VFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09226894
_cell_length_b 4.09244270
_cell_length_c 4.08774021
_cell_angle_alpha 60.03213894
_cell_angle_beta 60.03594946
_cell_angle_gamma 59.91264551
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe3
_chemical_formula_sum 'V1 Fe3'
_cell_volume 48.40057517
_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 0.74999990 0.74999939 0.75000009 1.0
Fe Fe1 1 0.00004996 0.00004745 -0.00000289 1.0
Fe Fe2 1 0.49995088 0.49994900 0.50000099 1.0
Fe Fe3 1 0.24999826 0.25000115 0.25000181 1.0
