Ba2VFeO6
High-Entropy Materials HEAMP-ID: mp-1096778 · Space group: Fm-3m (#225)
Basic Information
Formula
Ba2VFeO6
MP-ID
mp-1096778
Elements
4
Sites
10
Density
4.0417
g/cm³
Volume
196.16
ų
Cell a
6.5219
Å
Cell b
6.5219
Å
Cell c
6.5219
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.25 | 4.6117 | 35.7 | (1,1,0) |
| 27.35 | 3.2609 | 100.0 | (2,1,1) |
| 39.06 | 2.3058 | 36.7 | (2,2,0) |
| 43.90 | 2.0624 | 16.5 | (3,2,1) |
| 48.34 | 1.8827 | 41.5 | (3,3,2) |
| 56.44 | 1.6305 | 22.9 | (4,2,2) |
| 60.20 | 1.5372 | 8.1 | (4,3,3) |
| 63.83 | 1.4583 | 18.1 | (4,3,1) |
| 67.34 | 1.3905 | 1.0 | (4,4,2) |
| 70.77 | 1.3313 | 7.4 | (4,4,4) |
| 74.13 | 1.2790 | 3.6 | (5,3,2) |
| 77.44 | 1.2325 | 20.9 | (5,4,3) |
| 83.93 | 1.1529 | 3.4 | (4,4,0) |
| 87.14 | 1.1185 | 4.9 | (5,5,4) |
Energy Properties
Formation Energy/atom
-0.42147
eV/atom
Energy/atom
-5.52943
eV/atom
Energy above Hull
2.2720
eV/atom
Uncorrected Energy
-4.7216
eV/atom
Volume/atom
19.62
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
1.0852
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.005530
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
20.4432
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.424%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0777
smaller = more stable mixing
VEC
4.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.280
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096778
Reference Citation
The crystal structure and related material properties of Ba2VFeO6 were obtained from the Materials Project database (MP-ID: mp-1096778, 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_Ba2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52186505
_cell_length_b 6.52186505
_cell_length_c 6.52186505
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2VFeO6
_chemical_formula_sum 'Ba2 V1 Fe1 O6'
_cell_volume 196.15547112
_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
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.00000000 0.50000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.50000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
