V2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-800289 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

V2O3F

MP-ID

mp-800289

Elements

Sites

Density

4.2234

g/cm³

Volume

265.60

Å³

Cell a

5.5602

Cell b

5.6156

Cell c

9.8406

α Angle

101.68

β Angle

96.49

γ Angle

115.07

Space Group

P-1

Point Group

-1

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
17.98	4.9323	5.5	(0,1,-1)
18.16	4.8855	2.2	(0,1,0)
22.31	3.9844	2.6	(0,1,-2)
23.09	3.8516	1.0	(1,0,-2)
26.08	3.4165	91.8	(1,-1,2)
27.53	3.2398	100.0	(1,-1,-2)
29.29	3.0492	2.9	(0,1,-3)
30.22	2.9570	1.5	(1,0,-3)
32.19	2.7807	2.3	(1,-2,1)
34.60	2.5922	3.3	(1,-2,2)
35.30	2.5427	43.7	(0,2,-1)
35.33	2.5408	21.3	(1,1,1)
35.68	2.5163	53.9	(2,0,-1)
35.71	2.5144	85.7	(1,1,-3)
36.43	2.4661	1.3	(0,2,-2)
37.61	2.3919	2.5	(0,1,-4)
38.24	2.3539	5.6	(2,-2,0)
38.34	2.3479	5.6	(0,0,4)
39.38	2.2883	1.6	(1,-2,3)
40.00	2.2539	9.3	(2,0,1)
40.67	2.2185	10.8	(0,2,1)
41.35	2.1836	2.8	(2,0,-3)
42.01	2.1505	2.3	(2,-2,2)
42.09	2.1470	2.1	(1,-1,4)

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Energy Properties

Formation Energy/atom

1.89964

eV/atom

Energy/atom

-3.92140

eV/atom

Energy above Hull

4.5869

eV/atom

Uncorrected Energy

-2.9342

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

1.7698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030140

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

0.291

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabtnwj aaabwbnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800289

Reference Citation

The crystal structure and related material properties of V2O3F were obtained from the Materials Project database (MP-ID: mp-800289, 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_V2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56015000
_cell_length_b   5.61555020
_cell_length_c   9.84060467
_cell_angle_alpha   101.68221548
_cell_angle_beta   96.49297341
_cell_angle_gamma   115.07360253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2O3F
_chemical_formula_sum   'V8 O12 F4'
_cell_volume   265.59714639
_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  0.76245600  0.31391000  0.97470900  1.0
  V  V1  1  0.00000000  0.50000000  0.50000000  1.0
  V  V2  1  0.12700100  0.14396700  0.74939200  1.0
  V  V3  1  0.87299900  0.85603300  0.25060800  1.0
  V  V4  1  0.38928500  0.37312800  0.25059100  1.0
  V  V5  1  0.23754400  0.68609000  0.02529100  1.0
  V  V6  1  0.50000000  0.00000000  0.50000000  1.0
  V  V7  1  0.61071500  0.62687200  0.74940900  1.0
  O  O8  1  0.01952800  0.71399500  0.59542200  1.0
  O  O9  1  0.73917900  0.05263600  0.90382600  1.0
  O  O10  1  0.98047200  0.28600500  0.40457800  1.0
  O  O11  1  0.47541500  0.78305700  0.40397700  1.0
  O  O12  1  0.42399600  0.62424200  0.65064500  1.0
  O  O13  1  0.57600400  0.37575800  0.34935500  1.0
  O  O14  1  0.82641000  0.64416000  0.84408500  1.0
  O  O15  1  0.76191300  0.44934400  0.09508900  1.0
  O  O16  1  0.26082100  0.94736400  0.09617400  1.0
  O  O17  1  0.52458500  0.21694300  0.59602300  1.0
  O  O18  1  0.23808700  0.55065600  0.90491100  1.0
  O  O19  1  0.17359000  0.35584000  0.15591500  1.0
  F  F20  1  0.07387100  0.86527600  0.35304300  1.0
  F  F21  1  0.67842700  0.87435800  0.14869000  1.0
  F  F22  1  0.92612900  0.13472400  0.64695700  1.0
  F  F23  1  0.32157300  0.12564200  0.85131000  1.0

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