V4O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-800090 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V4O7F5

MP-ID

mp-800090

Elements

Sites

Density

3.2529

g/cm³

Volume

209.68

Å³

Cell a

5.2696

Cell b

5.3380

Cell c

9.0211

α Angle

106.29

β Angle

90.07

γ Angle

119.21

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
20.13	4.4109	100.0	(0,1,0)
20.69	4.2932	18.1	(1,-1,1)
23.68	3.7581	60.1	(1,0,1)
33.40	2.6827	5.9	(1,1,-1)
33.59	2.6679	17.3	(1,-2,1)
34.32	2.6130	5.6	(1,0,-3)
34.35	2.6104	3.6	(1,-1,3)
39.29	2.2932	5.6	(1,1,1)
39.47	2.2830	3.4	(1,-2,-1)
39.74	2.2683	3.3	(2,0,0)
39.97	2.2557	2.2	(2,-2,0)
40.06	2.2506	10.3	(1,1,-3)
40.07	2.2502	3.1	(1,0,3)
40.15	2.2457	13.6	(1,-1,-3)
40.20	2.2432	10.8	(2,-1,2)
40.21	2.2428	5.7	(1,-2,3)
40.24	2.2414	2.5	(2,-1,-2)
40.58	2.2230	11.4	(0,1,-4)
40.92	2.2055	21.1	(0,2,0)
41.91	2.1558	2.0	(2,0,-2)
42.09	2.1466	10.6	(2,-2,2)
42.33	2.1351	1.2	(0,0,4)
48.44	1.8790	13.9	(2,0,2)
48.89	1.8628	4.5	(0,2,-4)

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Energy Properties

Formation Energy/atom

1.94743

eV/atom

Energy/atom

-3.08659

eV/atom

Energy above Hull

4.5119

eV/atom

Uncorrected Energy

-2.2167

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

1.7119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.438

Element Family

Metalloid-Nonmetal

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0717

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9104

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9108

smaller = more stable mixing

VEC

4.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9755

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.231

Family

O-rich Multi-Component

Matrix Element

O · 0.438

Related Tasks

Related computation task IDs (1)

aaabtnos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800090

Reference Citation

The crystal structure and related material properties of V4O7F5 were obtained from the Materials Project database (MP-ID: mp-800090, 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_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26960500
_cell_length_b   5.33798430
_cell_length_c   9.02110016
_cell_angle_alpha   106.29008913
_cell_angle_beta   90.06656807
_cell_angle_gamma   119.21186404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4O7F5
_chemical_formula_sum   'V4 O7 F5'
_cell_volume   209.68475562
_cell_formula_units_Z   1
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  0.74541200  0.94827400  0.26410800  1.0
  V  V1  1  0.50734000  0.94001900  0.50998300  1.0
  V  V2  1  0.20691200  0.94840300  0.75228800  1.0
  V  V3  1  0.95586100  0.96711900  0.01496000  1.0
  O  O4  1  0.81126400  0.52330900  0.11963700  1.0
  O  O5  1  0.69443200  0.50972500  0.37493400  1.0
  O  O6  1  0.84321100  0.08531700  0.08215400  1.0
  O  O7  1  0.84707500  0.93403400  0.66238100  1.0
  O  O8  1  0.31325600  0.51321800  0.62463200  1.0
  O  O9  1  0.20402900  0.52153100  0.86755900  1.0
  O  O10  1  0.65743900  0.93588600  0.41190300  1.0
  F  F11  1  0.34390700  0.09276100  0.58655800  1.0
  F  F12  1  0.33459800  0.94994000  0.15267900  1.0
  F  F13  1  0.17112100  0.09303200  0.33855300  1.0
  F  F14  1  0.18745500  0.94577700  0.90827400  1.0
  F  F15  1  0.67668500  0.09165000  0.82939500  1.0

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