V3Fe2CuO12
High-Entropy Materials HEAMP-ID: mp-807992 · Space group: P-1 (#2)
Basic Information
Formula
V3Fe2CuO12
MP-ID
mp-807992
Elements
4
Sites
36
Density
3.5188
g/cm³
Volume
490.83
ų
Cell a
8.2375
Å
Cell b
9.9873
Å
Cell c
6.7012
Å
α Angle
102.67
°
β Angle
102.25
°
γ Angle
107.14
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 9.72 | 9.0988 | 3.5 | (0,1,0) |
| 11.77 | 7.5168 | 5.4 | (1,0,0) |
| 12.30 | 7.1960 | 1.7 | (1,-1,0) |
| 14.19 | 6.2435 | 31.4 | (0,0,1) |
| 14.58 | 6.0735 | 2.2 | (0,1,-1) |
| 15.53 | 5.7071 | 25.8 | (1,0,-1) |
| 17.79 | 4.9849 | 9.1 | (1,1,0) |
| 18.32 | 4.8437 | 5.4 | (1,1,-1) |
| 18.84 | 4.7097 | 100.0 | (1,-2,0) |
| 19.24 | 4.6131 | 6.5 | (1,-1,1) |
| 19.51 | 4.5494 | 7.5 | (0,2,0) |
| 20.39 | 4.3551 | 62.0 | (0,2,-1) |
| 22.16 | 4.0116 | 3.4 | (1,-2,1) |
| 23.67 | 3.7584 | 6.8 | (2,0,0) |
| 23.73 | 3.7490 | 3.9 | (2,0,-1) |
| 24.74 | 3.5980 | 7.1 | (2,-2,0) |
| 24.98 | 3.5645 | 10.2 | (1,2,-1) |
| 25.08 | 3.5504 | 15.8 | (1,-2,-1) |
| 26.28 | 3.3914 | 7.3 | (1,2,0) |
| 26.62 | 3.3488 | 4.3 | (1,1,1) |
| 27.27 | 3.2697 | 9.0 | (2,1,-1) |
| 27.49 | 3.2442 | 1.5 | (1,-3,0) |
| 27.52 | 3.2407 | 2.1 | (0,2,1) |
| 28.05 | 3.1807 | 5.6 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.00494
eV/atom
Energy/atom
-5.98641
eV/atom
Energy above Hull
1.9600
eV/atom
Uncorrected Energy
-4.9944
eV/atom
Volume/atom
13.63
ų
c/a Ratio
0.8135
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.1118
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.034860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9736
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0949
J/mol·K
Ω Parameter
443.9113
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.817%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8033
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7023
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-807992
Reference Citation
The crystal structure and related material properties of V3Fe2CuO12 were obtained from the Materials Project database (MP-ID: mp-807992, 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_V3Fe2CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23748100
_cell_length_b 9.98729929
_cell_length_c 6.70119465
_cell_angle_alpha 102.66572056
_cell_angle_beta 102.24644885
_cell_angle_gamma 107.14189571
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Fe2CuO12
_chemical_formula_sum 'V6 Fe4 Cu2 O24'
_cell_volume 490.83271995
_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 0.76469800 0.22920800 0.16767200 1.0
V V1 1 0.37862500 0.40989200 0.22504700 1.0
V V2 1 0.16681000 0.88006400 0.39832400 1.0
V V3 1 0.83319000 0.11993600 0.60167600 1.0
V V4 1 0.62137500 0.59010800 0.77495300 1.0
V V5 1 0.23530200 0.77079200 0.83232800 1.0
Fe Fe6 1 0.48459600 0.95223500 0.29455800 1.0
Fe Fe7 1 0.89409200 0.62253200 0.56201700 1.0
Fe Fe8 1 0.10590800 0.37746800 0.43798300 1.0
Fe Fe9 1 0.51540400 0.04776500 0.70544200 1.0
Cu Cu10 1 0.73446100 0.74866200 0.23558900 1.0
Cu Cu11 1 0.26553900 0.25133800 0.76441100 1.0
O O12 1 0.32551300 0.82087700 0.05239800 1.0
O O13 1 0.94132900 0.22753400 0.20529800 1.0
O O14 1 0.67583900 0.99972100 0.23082000 1.0
O O15 1 0.28147100 0.32208400 0.99679700 1.0
O O16 1 0.76747100 0.49435900 0.28255500 1.0
O O17 1 0.50679500 0.66144500 0.27858100 1.0
O O18 1 0.07711100 0.84073800 0.18983400 1.0
O O19 1 0.84759300 0.86810800 0.48190800 1.0
O O20 1 0.47626100 0.23500000 0.28173100 1.0
O O21 1 0.35751700 0.91998400 0.43865100 1.0
O O22 1 0.92070400 0.33567600 0.53127200 1.0
O O23 1 0.25636000 0.42549600 0.33754100 1.0
O O24 1 0.74364000 0.57450400 0.66245900 1.0
O O25 1 0.07929600 0.66432400 0.46872800 1.0
O O26 1 0.64248300 0.08001600 0.56134900 1.0
O O27 1 0.52373900 0.76500000 0.71826900 1.0
O O28 1 0.15240700 0.13189200 0.51809200 1.0
O O29 1 0.92288900 0.15926200 0.81016600 1.0
O O30 1 0.49320500 0.33855500 0.72141900 1.0
O O31 1 0.23252900 0.50564100 0.71744500 1.0
O O32 1 0.71852900 0.67791600 0.00320300 1.0
O O33 1 0.32416100 0.00027900 0.76918000 1.0
O O34 1 0.05867100 0.77246600 0.79470200 1.0
O O35 1 0.67448700 0.17912300 0.94760200 1.0
