V2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849388 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V2O3F

MP-ID

mp-849388

Elements

Sites

Density

4.2574

g/cm³

Volume

131.74

Å³

Cell a

5.5655

Cell b

5.5655

Cell c

4.6861

α Angle

88.46

β Angle

88.46

γ Angle

65.24

Space Group

C2/m

Point Group

2/m

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
26.47	3.3667	96.4	(1,1,1)
27.35	3.2606	100.0	(1,1,-1)
35.53	2.5266	44.8	(2,0,0)
35.54	2.5263	46.2	(1,-1,1)
38.43	2.3426	7.1	(2,2,0)
38.44	2.3418	6.6	(0,0,2)
40.26	2.2399	19.4	(2,0,1)
40.87	2.2078	17.9	(2,0,-1)
42.60	2.1225	3.7	(2,2,1)
42.60	2.1221	3.5	(1,1,2)
43.76	2.0688	3.3	(2,2,-1)
43.77	2.0684	2.9	(1,1,-2)
52.84	1.7327	30.2	(3,1,1)
52.84	1.7325	30.5	(2,0,2)
53.83	1.7032	27.6	(3,1,-1)
53.83	1.7029	28.5	(2,0,-2)
54.51	1.6834	19.2	(2,2,2)
56.44	1.6303	16.5	(2,2,-2)
61.85	1.5001	16.7	(2,-2,0)
62.04	1.4960	5.0	(3,3,1)
62.06	1.4956	5.0	(1,1,3)
63.38	1.4675	3.8	(3,3,-1)
63.40	1.4671	3.7	(1,1,-3)
67.63	1.3853	22.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.57203

eV/atom

Energy/atom

-8.39308

eV/atom

Energy above Hull

0.1153

eV/atom

Uncorrected Energy

-7.4059

eV/atom

Volume/atom

10.98

Å³

c/a Ratio

0.8420

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9365

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadbpfr aaadmgzv aaadvggz aaaeplaa aaafazwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849388

Reference Citation

The crystal structure and related material properties of V2O3F were obtained from the Materials Project database (MP-ID: mp-849388, 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_V2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56549449
_cell_length_b   5.56549449
_cell_length_c   4.68608686
_cell_angle_alpha   88.45523638
_cell_angle_beta   88.45523638
_cell_angle_gamma   65.23962586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2O3F
_chemical_formula_sum   'V4 O6 F2'
_cell_volume   131.73869260
_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  0.00000000  0.00000000  0.50000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  V  V2  1  0.50000000  0.00000000  0.00000000  1.0
  V  V3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.15483100  0.15483100  0.80518700  1.0
  O  O5  1  0.15167600  0.65694700  0.69334600  1.0
  O  O6  1  0.65694700  0.15167600  0.69334600  1.0
  O  O7  1  0.84832400  0.34305300  0.30665400  1.0
  O  O8  1  0.34305300  0.84832400  0.30665400  1.0
  O  O9  1  0.84516900  0.84516900  0.19481300  1.0
  F  F10  1  0.64919700  0.64919700  0.79563100  1.0
  F  F11  1  0.35080300  0.35080300  0.20436900  1.0

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