V5FeO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777454 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

V5FeO12

MP-ID

mp-777454

Elements

Sites

Density

3.2567

g/cm³

Volume

256.24

Å³

Cell a

6.8354

Cell b

6.8354

Cell c

5.8757

α Angle

75.10

β Angle

75.10

γ Angle

84.42

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
13.41	6.6019	18.3	(1,0,0)
18.31	4.8445	40.0	(1,0,1)
18.69	4.7480	9.5	(1,1,0)
19.33	4.5924	49.9	(1,-1,0)
23.39	3.8030	28.6	(1,0,-1)
25.24	3.5279	22.4	(1,-1,1)
27.96	3.1916	100.0	(2,0,1)
28.90	3.0891	4.3	(2,1,1)
29.86	2.9926	63.5	(2,1,0)
30.68	2.9139	2.0	(2,-1,0)
31.38	2.8511	6.6	(1,1,2)
32.04	2.7935	1.6	(1,0,2)
32.50	2.7552	46.0	(0,0,2)
33.21	2.6974	8.4	(2,-1,1)
34.89	2.5714	25.5	(2,0,-1)
36.36	2.4709	4.3	(2,1,2)
36.38	2.4695	3.1	(2,-1,-1)
38.32	2.3491	9.8	(1,0,-2)
38.66	2.3288	3.6	(2,1,-1)
39.23	2.2962	2.0	(2,-2,0)
40.30	2.2382	2.9	(3,0,1)
40.65	2.2193	5.7	(2,2,2)
40.83	2.2102	1.2	(3,1,1)
42.66	2.1195	5.6	(2,-2,1)

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Energy Properties

Formation Energy/atom

-2.27878

eV/atom

Energy/atom

-8.57128

eV/atom

Energy above Hull

0.0974

eV/atom

Uncorrected Energy

-7.5157

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

0.8596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027320

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

0.7867

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5406

J/mol·K

Ω Parameter

11.2548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8386

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7161

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabzkfy aaadrxzf aaaefjxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777454

Reference Citation

The crystal structure and related material properties of V5FeO12 were obtained from the Materials Project database (MP-ID: mp-777454, 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_V5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83536052
_cell_length_b   6.83536052
_cell_length_c   5.87572323
_cell_angle_alpha   75.10208172
_cell_angle_beta   75.10208172
_cell_angle_gamma   84.42142362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5FeO12
_chemical_formula_sum   'V5 Fe1 O12'
_cell_volume   256.23815489
_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  0.08491700  0.91508300  0.50000000  1.0
  V  V1  1  0.79229600  0.61259700  0.00886100  1.0
  V  V2  1  0.60822100  0.79463300  0.51395100  1.0
  V  V3  1  0.38740300  0.20770400  0.99113900  1.0
  V  V4  1  0.20536700  0.39177900  0.48604900  1.0
  Fe  Fe5  1  0.91418400  0.08581600  0.00000000  1.0
  O  O6  1  0.96399400  0.80689300  0.88284500  1.0
  O  O7  1  0.90975500  0.38280700  0.02930100  1.0
  O  O8  1  0.81220800  0.95885900  0.40458500  1.0
  O  O9  1  0.62935000  0.64115600  0.80866700  1.0
  O  O10  1  0.61719300  0.09024500  0.97069900  1.0
  O  O11  1  0.65136200  0.63507800  0.30248000  1.0
  O  O12  1  0.35884400  0.37065000  0.19133300  1.0
  O  O13  1  0.36710100  0.90136500  0.53688500  1.0
  O  O14  1  0.36492200  0.34863800  0.69752000  1.0
  O  O15  1  0.19310700  0.03600600  0.11715500  1.0
  O  O16  1  0.09863500  0.63289900  0.46311500  1.0
  O  O17  1  0.04114100  0.18779200  0.59541500  1.0

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