V4O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-807522 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V4O5F7

MP-ID

mp-807522

Elements

Sites

Density

3.3256

g/cm³

Volume

208.09

Å³

Cell a

5.1875

Cell b

5.3173

Cell c

9.0608

α Angle

106.91

β Angle

89.79

γ Angle

118.19

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
20.06	4.4272	100.0	(0,1,0)
20.90	4.2511	16.4	(1,-1,1)
23.70	3.7549	64.9	(1,0,1)
23.71	3.7530	1.1	(0,1,-2)
33.22	2.6965	10.8	(1,1,-1)
33.75	2.6558	23.1	(1,-2,1)
34.30	2.6143	4.9	(1,-1,3)
34.42	2.6056	4.2	(1,0,-3)
36.09	2.4887	1.0	(2,-1,1)
39.12	2.3029	5.3	(1,1,1)
39.76	2.2669	4.2	(1,-2,-1)
39.88	2.2606	10.0	(1,1,-3)
39.94	2.2571	4.6	(2,0,0)
39.97	2.2557	5.1	(1,0,3)
40.14	2.2465	8.9	(1,-2,3)
40.35	2.2352	17.9	(0,1,-4)
40.43	2.2309	15.3	(1,-1,-3)
40.49	2.2277	11.4	(2,-1,2)
40.67	2.2186	1.5	(2,-2,0)
40.76	2.2136	25.5	(0,2,0)
40.87	2.2081	2.2	(2,-1,-2)
42.20	2.1415	1.1	(2,0,-2)
42.23	2.1399	1.1	(0,0,4)
42.53	2.1256	9.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

2.12041

eV/atom

Energy/atom

-2.53443

eV/atom

Energy above Hull

4.8831

eV/atom

Uncorrected Energy

-1.6926

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.7467

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

46.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9486

smaller = more stable mixing

VEC

4.688

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

F-rich Multi-Component

Matrix Element

F · 0.438

Related Tasks

Related computation task IDs (2)

aaabtyoo aaabwccc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807522

Reference Citation

The crystal structure and related material properties of V4O5F7 were obtained from the Materials Project database (MP-ID: mp-807522, 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_V4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18751500
_cell_length_b   5.31730018
_cell_length_c   9.06078964
_cell_angle_alpha   106.90572367
_cell_angle_beta   89.78802361
_cell_angle_gamma   118.19395693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4O5F7
_chemical_formula_sum   'V4 O5 F7'
_cell_volume   208.09091989
_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  0.74954200  0.95489000  0.26380700  1.0
  V  V1  1  0.52762100  0.00326500  0.49733700  1.0
  V  V2  1  0.20976300  0.98452800  0.75902000  1.0
  V  V3  1  0.97512400  0.00068000  0.00443800  1.0
  O  O4  1  0.71397300  0.51699300  0.37481200  1.0
  O  O5  1  0.84018400  0.08396900  0.07999900  1.0
  O  O6  1  0.85444500  0.92669900  0.67079400  1.0
  O  O7  1  0.17218300  0.92428300  0.91120700  1.0
  O  O8  1  0.66505200  0.93237400  0.41680000  1.0
  F  F9  1  0.33847300  0.07550000  0.58487600  1.0
  F  F10  1  0.32632100  0.90320400  0.16882700  1.0
  F  F11  1  0.77820200  0.49178100  0.12037400  1.0
  F  F12  1  0.17336700  0.10121600  0.32955600  1.0
  F  F13  1  0.28574400  0.49443500  0.62451100  1.0
  F  F14  1  0.22432300  0.50769100  0.87151700  1.0
  F  F15  1  0.66568200  0.09849300  0.82212500  1.0

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