V2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849641 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V2O3F

MP-ID

mp-849641

Elements

Sites

Density

4.2200

g/cm³

Volume

265.81

Å³

Cell a

9.8919

Cell b

9.8919

Cell c

4.7043

α Angle

86.92

β Angle

86.92

γ Angle

35.34

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
24.31	3.6609	2.3	(1,0,1)
26.04	3.4220	92.0	(2,2,1)
27.44	3.2504	4.3	(2,1,1)
27.58	3.2342	100.0	(2,2,-1)
27.98	3.1893	1.3	(3,2,0)
33.19	2.6991	1.9	(3,2,1)
35.47	2.5309	44.5	(3,1,0)
35.49	2.5296	44.7	(1,-1,1)
36.62	2.4539	1.8	(4,3,0)
38.26	2.3526	5.6	(4,4,0)
38.33	2.3484	5.3	(0,0,2)
39.95	2.2568	23.7	(3,1,1)
40.59	2.2224	2.2	(4,3,1)
41.02	2.2003	18.3	(3,1,-1)
41.83	2.1595	1.3	(1,0,-2)
41.97	2.1526	2.1	(4,4,1)
42.02	2.1502	2.1	(2,2,2)
43.08	2.0997	1.9	(2,1,2)
44.01	2.0575	3.4	(4,4,-1)
44.06	2.0555	3.1	(2,2,-2)
46.94	1.9357	2.6	(3,2,2)
49.08	1.8561	2.3	(5,4,1)
52.29	1.7494	25.6	(5,3,1)
52.34	1.7481	25.3	(3,1,2)

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Energy Properties

Formation Energy/atom

-2.62540

eV/atom

Energy/atom

-8.44645

eV/atom

Energy above Hull

0.0619

eV/atom

Uncorrected Energy

-7.4593

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

0.4756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0257

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045240

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

0.450

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzohl aaacxilt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849641

Reference Citation

The crystal structure and related material properties of V2O3F were obtained from the Materials Project database (MP-ID: mp-849641, 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   9.89186146
_cell_length_b   9.89186146
_cell_length_c   4.70433063
_cell_angle_alpha   86.92100079
_cell_angle_beta   86.92100079
_cell_angle_gamma   35.33651891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2O3F
_chemical_formula_sum   'V8 O12 F4'
_cell_volume   265.81181155
_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  0.73686500  0.73686500  0.44742900  1.0
  V  V1  1  0.00000000  0.00000000  0.50000000  1.0
  V  V2  1  0.26313500  0.26313500  0.55257100  1.0
  V  V3  1  0.50000000  0.50000000  0.50000000  1.0
  V  V4  1  0.11622800  0.63526500  0.01526000  1.0
  V  V5  1  0.36473500  0.88377200  0.98474000  1.0
  V  V6  1  0.88377200  0.36473500  0.98474000  1.0
  V  V7  1  0.63526500  0.11622800  0.01526000  1.0
  O  O8  1  0.32815300  0.32815300  0.81316700  1.0
  O  O9  1  0.07491100  0.07491100  0.79820500  1.0
  O  O10  1  0.70396900  0.20003400  0.69519200  1.0
  O  O11  1  0.95262600  0.45192300  0.68905500  1.0
  O  O12  1  0.45192300  0.95262600  0.68905500  1.0
  O  O13  1  0.20003400  0.70396900  0.69519200  1.0
  O  O14  1  0.79996600  0.29603100  0.30480800  1.0
  O  O15  1  0.04737400  0.54807700  0.31094500  1.0
  O  O16  1  0.29603100  0.79996600  0.30480800  1.0
  O  O17  1  0.54807700  0.04737400  0.31094500  1.0
  O  O18  1  0.67184700  0.67184700  0.18683300  1.0
  O  O19  1  0.92508900  0.92508900  0.20179500  1.0
  F  F20  1  0.82431000  0.82431000  0.80192400  1.0
  F  F21  1  0.57481700  0.57481700  0.78992800  1.0
  F  F22  1  0.42518300  0.42518300  0.21007200  1.0
  F  F23  1  0.17569000  0.17569000  0.19807600  1.0

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