V4FeCoO12

High-Entropy Materials HEA

MP-ID: mp-756657 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

V4FeCoO12

MP-ID

mp-756657

Elements

Sites

Density

3.2922

g/cm³

Volume

257.51

Å³

Cell a

5.9172

Cell b

6.8653

Cell c

6.8292

α Angle

96.38

β Angle

74.58

γ Angle

105.47

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
13.39	6.6105	21.4	(0,1,0)
13.46	6.5772	22.5	(0,0,1)
18.20	4.8753	43.0	(1,-1,0)
18.24	4.8632	42.4	(1,0,1)
18.62	4.7666	17.2	(0,1,-1)
19.45	4.5650	95.0	(0,1,1)
23.40	3.8021	25.8	(1,1,0)
23.44	3.7952	24.7	(1,0,-1)
25.30	3.5201	16.1	(1,1,1)
25.31	3.5191	16.2	(1,-1,-1)
27.81	3.2080	100.0	(1,-2,0)
27.94	3.1934	98.5	(1,0,2)
28.61	3.1198	3.0	(1,-2,1)
28.71	3.1096	3.2	(1,-1,2)
29.72	3.0059	61.3	(0,2,-1)
29.82	2.9964	60.6	(0,1,-2)
30.80	2.9034	2.1	(0,2,1)
30.89	2.8949	2.1	(0,1,2)
31.07	2.8781	10.0	(2,-1,1)
31.86	2.8090	1.3	(2,-1,0)
31.88	2.8069	1.4	(2,0,1)
32.40	2.7633	89.4	(2,0,0)
33.26	2.6935	10.5	(1,-2,-1)
33.34	2.6874	9.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-2.15829

eV/atom

Energy/atom

-8.34243

eV/atom

Energy above Hull

0.0344

eV/atom

Uncorrected Energy

-7.2903

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

1.1541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027180

μB/Å³

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

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

5.2841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8202

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabugcl aaacwxpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756657

Reference Citation

The crystal structure and related material properties of V4FeCoO12 were obtained from the Materials Project database (MP-ID: mp-756657, 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_V4FeCoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91721273
_cell_length_b   6.86529863
_cell_length_c   6.82917541
_cell_angle_alpha   96.37502920
_cell_angle_beta   74.57969235
_cell_angle_gamma   105.46718028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4FeCoO12
_chemical_formula_sum   'V4 Fe1 Co1 O12'
_cell_volume   257.51143266
_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  0.25587500  0.38570300  0.79398700  1.0
  V  V1  1  0.24449500  0.79292400  0.38581000  1.0
  V  V2  1  0.75958400  0.20856200  0.61212600  1.0
  V  V3  1  0.74072900  0.61224000  0.20735900  1.0
  Fe  Fe4  1  0.24880700  0.91316400  0.91407000  1.0
  Co  Co5  1  0.75023100  0.08797900  0.08671200  1.0
  O  O6  1  0.64745100  0.04155600  0.80439900  1.0
  O  O7  1  0.85281900  0.80368600  0.03982100  1.0
  O  O8  1  0.77733700  0.09049100  0.38128500  1.0
  O  O9  1  0.72233000  0.38208400  0.09028400  1.0
  O  O10  1  0.13159900  0.19372300  0.96230000  1.0
  O  O11  1  0.36667500  0.95958800  0.19154900  1.0
  O  O12  1  0.55220100  0.36673600  0.65015400  1.0
  O  O13  1  0.94860800  0.65037000  0.36707900  1.0
  O  O14  1  0.05586500  0.35427300  0.62980100  1.0
  O  O15  1  0.44407100  0.62978100  0.35412000  1.0
  O  O16  1  0.27667200  0.61460300  0.91312700  1.0
  O  O17  1  0.22465200  0.91253700  0.61601800  1.0

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