VOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-799431 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VOF

MP-ID

mp-799431

Elements

Sites

Density

4.3584

g/cm³

Volume

130.97

Å³

Cell a

5.2161

Cell b

5.2388

Cell c

5.9167

α Angle

111.85

β Angle

111.59

γ Angle

99.25

Space Group

Point Group

Crystal System

Triclinic

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
19.45	4.5643	27.1	(0,1,-1)
19.45	4.5640	11.1	(0,1,0)
19.50	4.5525	14.6	(1,0,0)
19.53	4.5450	28.7	(1,0,-1)
28.97	3.0816	77.8	(1,-1,1)
29.02	3.0768	77.0	(1,-1,-1)
32.21	2.7793	100.0	(1,1,0)
32.25	2.7761	48.4	(1,1,-2)
32.63	2.7440	4.1	(0,1,-2)
32.64	2.7438	2.1	(0,1,1)
32.65	2.7430	2.4	(1,0,1)
32.71	2.7381	4.7	(1,0,-2)
34.70	2.5854	18.8	(0,2,-1)
34.85	2.5742	16.3	(2,0,-1)
37.03	2.4280	4.4	(0,0,2)
37.48	2.3993	36.2	(1,-2,1)
37.50	2.3981	45.5	(1,-2,0)
37.59	2.3931	45.8	(2,-1,0)
37.62	2.3909	37.9	(2,-1,-1)
39.49	2.2822	6.0	(0,2,-2)
39.49	2.2820	7.2	(0,2,0)
39.59	2.2762	5.8	(2,0,0)
39.66	2.2725	6.7	(2,0,-2)
42.60	2.1224	1.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.74018

eV/atom

Energy/atom

-6.05566

eV/atom

Energy above Hull

2.1120

eV/atom

Uncorrected Energy

-5.1060

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.1343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0050

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.315

Family

V-rich Multi-Component

Matrix Element

V · 0.333

Related Tasks

Related computation task IDs (2)

aaabtmpj aaabwbmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-799431

Reference Citation

The crystal structure and related material properties of VOF were obtained from the Materials Project database (MP-ID: mp-799431, 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_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21609100
_cell_length_b   5.23877893
_cell_length_c   5.91672540
_cell_angle_alpha   111.85228810
_cell_angle_beta   111.59303363
_cell_angle_gamma   99.24501620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VOF
_chemical_formula_sum   'V4 O4 F4'
_cell_volume   130.97084533
_cell_formula_units_Z   4
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  0.17782400  0.33011900  0.74928300  1.0
  V  V1  1  0.42201500  0.07333600  0.25229400  1.0
  V  V2  1  0.57216200  0.92045100  0.75146000  1.0
  V  V3  1  0.82218300  0.67090400  0.25155400  1.0
  O  O4  1  0.77460400  0.52472900  0.48246400  1.0
  O  O5  1  0.96145300  0.71012900  0.02536200  1.0
  O  O6  1  0.03058700  0.27910000  0.97956300  1.0
  O  O7  1  0.21524200  0.46517800  0.52230500  1.0
  F  F8  1  0.48962400  0.99520100  0.50389500  1.0
  F  F9  1  0.99353200  0.99608000  0.50142200  1.0
  F  F10  1  0.49017900  0.49311000  0.00487900  1.0
  F  F11  1  0.49926700  0.99723200  0.00185100  1.0

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