V4O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-800300 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V4O7F5

MP-ID

mp-800300

Elements

Sites

Density

3.2612

g/cm³

Volume

209.15

Å³

Cell a

5.2806

Cell b

5.2878

Cell c

9.0396

α Angle

106.33

β Angle

89.16

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
20.27	4.3820	100.0	(0,1,0)
20.65	4.3009	20.7	(1,-1,1)
23.39	3.8026	69.0	(1,0,1)
24.04	3.7014	2.3	(0,1,-2)
33.54	2.6722	5.5	(1,1,-1)
33.91	2.6434	18.0	(1,-2,1)
34.05	2.6330	7.4	(1,-1,3)
34.49	2.6004	4.5	(1,0,-3)
39.10	2.3038	5.8	(1,1,1)
39.53	2.2798	3.7	(2,0,0)
39.57	2.2777	4.4	(1,0,3)
39.74	2.2683	9.9	(2,-1,2)
39.80	2.2647	3.1	(1,-2,-1)
39.89	2.2598	1.0	(0,2,-2)
40.21	2.2427	1.8	(2,-2,0)
40.29	2.2383	14.5	(1,-1,-3)
40.32	2.2366	11.0	(1,-2,3)
40.37	2.2343	12.0	(1,1,-3)
40.48	2.2286	2.6	(2,-1,-2)
40.60	2.2220	11.7	(0,1,-4)
41.20	2.1910	25.9	(0,2,0)
42.02	2.1505	9.5	(2,-2,2)
42.12	2.1453	1.5	(0,0,4)
47.84	1.9013	12.6	(2,0,2)

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Energy Properties

Formation Energy/atom

2.66957

eV/atom

Energy/atom

-2.36444

eV/atom

Energy above Hull

5.2340

eV/atom

Uncorrected Energy

-1.4945

eV/atom

Volume/atom

13.07

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

0.014340

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)

aaabtnwu aaabwbmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-800300

Reference Citation

The crystal structure and related material properties of V4O7F5 were obtained from the Materials Project database (MP-ID: mp-800300, 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   5.28055800
_cell_length_b   5.28777476
_cell_length_c   9.03957084
_cell_angle_alpha   106.33478305
_cell_angle_beta   89.15866426
_cell_angle_gamma   119.20607018
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4O7F5
_chemical_formula_sum   'V4 O7 F5'
_cell_volume   209.14986242
_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  0.31522300  0.00470000  0.75667100  1.0
  V  V1  1  0.54180900  0.97118500  0.52212500  1.0
  V  V2  1  0.72632300  0.00675300  0.25876600  1.0
  V  V3  1  0.03582100  0.96699200  0.01701500  1.0
  O  O4  1  0.43240500  0.50257000  0.62167900  1.0
  O  O5  1  0.59100000  0.94819100  0.90219800  1.0
  O  O6  1  0.57824800  0.07435500  0.33549500  1.0
  O  O7  1  0.40924300  0.93697100  0.65789200  1.0
  O  O8  1  0.39728700  0.07688100  0.08252800  1.0
  O  O9  1  0.94226200  0.51579800  0.11899100  1.0
  O  O10  1  0.89426900  0.06118000  0.58844700  1.0
  F  F11  1  0.06627600  0.90637500  0.40815200  1.0
  F  F12  1  0.08535700  0.09034100  0.83261800  1.0
  F  F13  1  0.05491700  0.51852900  0.87324600  1.0
  F  F14  1  0.52834900  0.48290600  0.37091400  1.0
  F  F15  1  0.90121100  0.93627000  0.15326300  1.0

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