V3O5F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850973 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

V3O5F

MP-ID

mp-850973

Elements

Sites

Density

4.5887

g/cm³

Volume

182.26

Å³

Cell a

4.5871

Cell b

7.3664

Cell c

5.4256

α Angle

96.21

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
27.50	3.2433	100.0	(1,1,-1)
27.50	3.2433	100.0	(1,-1,1)
36.74	2.4463	23.5	(0,1,2)
36.78	2.4439	23.1	(1,2,1)
36.78	2.4438	23.1	(1,-2,-1)
36.82	2.4411	22.7	(0,3,0)
39.28	2.2935	5.9	(2,0,0)
39.29	2.2932	6.5	(0,2,-2)
41.85	2.1586	9.4	(1,1,2)
41.85	2.1585	9.4	(1,-1,-2)
41.92	2.1550	9.5	(1,3,0)
41.92	2.1549	9.5	(1,-3,0)
42.26	2.1387	1.2	(0,3,1)
44.15	2.0513	3.3	(2,1,-1)
44.15	2.0513	3.3	(2,-1,1)
44.15	2.0511	3.6	(1,2,-2)
44.15	2.0511	3.6	(1,-2,2)
54.84	1.6739	14.0	(1,0,3)
54.85	1.6739	14.0	(1,0,-3)
54.87	1.6732	13.6	(2,1,2)
54.87	1.6732	13.6	(2,-1,-2)
54.93	1.6715	13.2	(2,3,0)
54.93	1.6715	13.2	(2,-3,0)
54.96	1.6706	13.3	(1,4,-1)

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Energy Properties

Formation Energy/atom

-2.59707

eV/atom

Energy/atom

-8.58664

eV/atom

Energy above Hull

0.0353

eV/atom

Uncorrected Energy

-11.1121

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.1828

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

0.043890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9106

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (1)

aaagbdpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850973

Reference Citation

The crystal structure and related material properties of V3O5F were obtained from the Materials Project database (MP-ID: mp-850973, 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_V3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58708437
_cell_length_b   7.36642214
_cell_length_c   5.42555129
_cell_angle_alpha   96.21139219
_cell_angle_beta   89.99884401
_cell_angle_gamma   89.99754328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3O5F
_chemical_formula_sum   'V6 O10 F2'
_cell_volume   182.25529426
_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  0.52635461  0.66779579  0.16496397  1.0
  V  V1  1  0.02637061  -0.00108825  0.00170001  1.0
  V  V2  1  0.98395361  0.67529054  0.68534847  1.0
  V  V3  1  0.48396420  0.99139556  0.48131215  1.0
  V  V4  1  0.48705797  0.35453304  0.83372868  1.0
  V  V5  1  0.98705191  0.31212599  0.33292666  1.0
  O  O6  1  0.80895539  0.43617629  0.62709530  1.0
  O  O7  1  0.30902365  0.23053521  0.53957807  1.0
  O  O8  1  0.79545009  0.09636437  0.29902619  1.0
  O  O9  1  0.29535523  0.57027253  0.86767778  1.0
  O  O10  1  0.79589782  0.76847309  0.96935674  1.0
  O  O11  1  0.29587575  0.89820979  0.19728205  1.0
  O  O12  1  0.69776793  0.76799821  0.47331500  1.0
  O  O13  1  0.19768275  0.89867218  0.69324877  1.0
  O  O14  1  0.70403220  0.42896503  0.12994916  1.0
  O  O15  1  0.20403161  0.23767604  0.03669839  1.0
  F  F16  1  0.70050077  0.10211947  0.79909431  1.0
  F  F17  1  0.20067291  0.56448811  0.36769428  1.0

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