V4O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-800320 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V4O7F5

MP-ID

mp-800320

Elements

Sites

Density

3.3028

g/cm³

Volume

206.52

Å³

Cell a

5.2190

Cell b

5.3318

Cell c

8.9475

α Angle

106.26

β Angle

89.34

γ Angle

119.10

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
20.08	4.4228	100.0	(0,1,0)
20.78	4.2747	17.4	(1,-1,1)
23.67	3.7581	59.3	(1,0,1)
33.55	2.6712	6.1	(1,1,-1)
33.64	2.6641	20.7	(1,-2,1)
34.47	2.6021	4.3	(1,-1,3)
34.82	2.5766	4.4	(1,0,-3)
39.18	2.2994	4.7	(1,1,1)
39.51	2.2806	2.9	(1,-2,-1)
39.99	2.2547	4.2	(2,0,0)
40.04	2.2518	3.5	(1,0,3)
40.26	2.2400	1.4	(2,-2,0)
40.33	2.2364	10.6	(2,-1,2)
40.38	2.2338	7.0	(1,-2,3)
40.49	2.2280	13.8	(1,-1,-3)
40.55	2.2247	9.8	(1,1,-3)
40.81	2.2114	23.9	(0,2,0)
40.83	2.2102	2.1	(2,-1,-2)
40.96	2.2033	14.0	(0,1,-4)
42.29	2.1373	10.2	(2,-2,2)
48.44	1.8791	13.1	(2,0,2)
49.28	1.8491	4.4	(0,2,-4)
52.51	1.7426	2.1	(1,-3,1)
53.40	1.7157	2.2	(2,1,-2)

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Energy Properties

Formation Energy/atom

2.02029

eV/atom

Energy/atom

-3.01372

eV/atom

Energy above Hull

4.5848

eV/atom

Uncorrected Energy

-2.1438

eV/atom

Volume/atom

12.91

Å³

c/a Ratio

1.7144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0436

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014740

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 (2)

aaabtnxo aaabwbmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800320

Reference Citation

The crystal structure and related material properties of V4O7F5 were obtained from the Materials Project database (MP-ID: mp-800320, 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_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21901600
_cell_length_b   5.33176381
_cell_length_c   8.94748722
_cell_angle_alpha   106.26322928
_cell_angle_beta   89.34376154
_cell_angle_gamma   119.10256572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4O7F5
_chemical_formula_sum   'V4 O7 F5'
_cell_volume   206.51659384
_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  0.75274000  0.03240600  0.25550900  1.0
  V  V1  1  0.55587700  0.03109900  0.50602500  1.0
  V  V2  1  0.23307700  0.03951300  0.75233000  1.0
  V  V3  1  0.98141500  0.01293500  0.00517100  1.0
  O  O4  1  0.80184200  0.47980500  0.13044500  1.0
  O  O5  1  0.69937400  0.47874600  0.38107100  1.0
  O  O6  1  0.83566100  0.06226100  0.08787100  1.0
  O  O7  1  0.83393200  0.90713600  0.66422700  1.0
  O  O8  1  0.15638600  0.92321100  0.90925500  1.0
  O  O9  1  0.29181600  0.48753400  0.62328100  1.0
  O  O10  1  0.65506000  0.91262000  0.41150600  1.0
  F  F11  1  0.32566600  0.06151900  0.58067500  1.0
  F  F12  1  0.34390700  0.90869500  0.16540300  1.0
  F  F13  1  0.15746900  0.06821800  0.33122700  1.0
  F  F14  1  0.21628300  0.50969600  0.87083200  1.0
  F  F15  1  0.65949800  0.08460400  0.82517100  1.0

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