V4FeO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763248 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

V4FeO12

MP-ID

mp-763248

Elements

Sites

Density

2.9020

g/cm³

Volume

258.41

Å³

Cell a

6.7716

Cell b

6.7716

Cell c

6.0568

α Angle

74.91

β Angle

74.91

γ Angle

82.77

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.57	6.5255	15.4	(1,0,0)
15.60	5.6807	19.2	(0,0,1)
18.11	4.8995	60.6	(1,0,1)
18.62	4.7651	54.3	(1,1,0)
19.73	4.4992	13.4	(1,1,1)
19.83	4.4769	62.7	(1,-1,0)
23.07	3.8551	27.8	(1,0,-1)
25.33	3.5162	67.2	(1,-1,1)
27.33	3.2628	8.2	(2,0,0)
28.12	3.1735	100.0	(2,0,1)
28.32	3.1519	4.1	(1,1,-1)
28.81	3.0992	19.8	(2,1,1)
29.84	2.9939	64.1	(2,1,0)
30.54	2.9269	22.6	(1,1,2)
31.41	2.8482	7.9	(2,-1,0)
31.50	2.8403	51.6	(0,0,2)
33.71	2.6589	5.2	(2,-1,1)
34.81	2.5772	25.7	(2,0,-1)
35.76	2.5108	3.5	(2,1,2)
36.68	2.4498	2.3	(2,0,2)
37.41	2.4038	8.0	(1,0,-2)
38.29	2.3505	9.5	(2,1,-1)
40.08	2.2496	7.0	(2,2,2)
40.29	2.2384	2.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-2.06706

eV/atom

Energy/atom

-8.19536

eV/atom

Energy above Hull

0.0953

eV/atom

Uncorrected Energy

-7.1777

eV/atom

Volume/atom

15.20

Å³

c/a Ratio

0.8944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

10.6430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8077

smaller = more stable mixing

VEC

4.471

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaabyyxw aaaefryn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763248

Reference Citation

The crystal structure and related material properties of V4FeO12 were obtained from the Materials Project database (MP-ID: mp-763248, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77157613
_cell_length_b   6.77157613
_cell_length_c   6.05675675
_cell_angle_alpha   74.91406615
_cell_angle_beta   74.91406615
_cell_angle_gamma   82.77187897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4FeO12
_chemical_formula_sum   'V4 Fe1 O12'
_cell_volume   258.41196575
_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  0.79599400  0.62138100  0.99966200  1.0
  V  V1  1  0.61242300  0.78855000  0.51982300  1.0
  V  V2  1  0.37861900  0.20400500  0.00033800  1.0
  V  V3  1  0.21145000  0.38757700  0.48017700  1.0
  Fe  Fe4  1  0.08194000  0.91806000  0.50000000  1.0
  O  O5  1  0.97407500  0.80053900  0.84533800  1.0
  O  O6  1  0.92965700  0.39920400  0.03219200  1.0
  O  O7  1  0.79257000  0.96030400  0.45085100  1.0
  O  O8  1  0.63492800  0.62539600  0.79987700  1.0
  O  O9  1  0.60079600  0.07034300  0.96780800  1.0
  O  O10  1  0.66133300  0.65228700  0.29209700  1.0
  O  O11  1  0.37460400  0.36507200  0.20012300  1.0
  O  O12  1  0.36935100  0.90270300  0.54584300  1.0
  O  O13  1  0.34771300  0.33866700  0.70790300  1.0
  O  O14  1  0.19946100  0.02592500  0.15466200  1.0
  O  O15  1  0.09729700  0.63064900  0.45415700  1.0
  O  O16  1  0.03969600  0.20743000  0.54914900  1.0

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