VHO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-627209 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

VHO3

MP-ID

mp-627209

Elements

Sites

Density

2.6162

g/cm³

Volume

253.75

Å³

Cell a

6.2240

Cell b

6.2240

Cell c

11.5632

α Angle

85.93

β Angle

85.93

γ Angle

34.62

Space Group

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
7.67	11.5312	100.0	(0,0,1)
14.95	5.9257	1.9	(1,1,0)
17.33	5.1181	4.9	(1,1,-1)
20.68	4.2950	1.4	(1,1,2)
23.14	3.8437	8.0	(0,0,3)
25.19	3.5348	6.1	(1,0,0)
26.54	3.3588	9.1	(1,0,-1)
29.34	3.0438	3.6	(1,0,2)
30.59	2.9225	5.7	(2,2,1)
31.02	2.8828	3.6	(0,0,4)
31.74	2.8196	1.4	(2,2,-1)
33.68	2.6608	2.0	(2,1,1)
34.48	2.6014	4.6	(2,1,-1)
35.07	2.5590	1.9	(2,2,-2)
35.99	2.4958	2.8	(2,1,2)
39.06	2.3062	4.9	(0,0,5)
40.83	2.2102	1.1	(1,0,-4)
45.95	1.9752	2.5	(3,3,0)
46.04	1.9714	2.2	(3,3,1)
49.21	1.8517	4.3	(1,-1,0)
49.88	1.8283	1.7	(1,-1,1)
55.05	1.6682	1.2	(1,-1,3)
59.06	1.5642	1.3	(3,1,1)
59.32	1.5580	1.0	(1,-1,4)

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Energy Properties

Formation Energy/atom

-1.84350

eV/atom

Energy/atom

-7.30809

eV/atom

Energy above Hull

0.1428

eV/atom

Uncorrected Energy

-6.5559

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

1.8579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9467

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7685

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabzosw aaacyord

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-627209

Reference Citation

The crystal structure and related material properties of VHO3 were obtained from the Materials Project database (MP-ID: mp-627209, 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_VHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22394616
_cell_length_b   6.22394616
_cell_length_c   11.56316317
_cell_angle_alpha   85.93012148
_cell_angle_beta   85.93012148
_cell_angle_gamma   34.61632975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VHO3
_chemical_formula_sum   'V4 H4 O12'
_cell_volume   253.75416024
_cell_formula_units_Z   4
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  0.07988600  0.07988600  0.87246400  1.0
  V  V1  1  0.92315200  0.92315200  0.12955000  1.0
  V  V2  1  0.78111100  0.78111100  0.87088700  1.0
  V  V3  1  0.22065400  0.22065400  0.12688800  1.0
  H  H4  1  0.14255500  0.14255500  0.65511200  1.0
  H  H5  1  0.37925000  0.37925000  0.41038400  1.0
  H  H6  1  0.47687300  0.47687300  0.49470800  1.0
  H  H7  1  0.66558400  0.66558400  0.44812800  1.0
  O  O8  1  0.60731900  0.60731900  0.90064400  1.0
  O  O9  1  0.39065100  0.39065100  0.10327900  1.0
  O  O10  1  0.92362900  0.92362900  0.91524400  1.0
  O  O11  1  0.07407200  0.07407200  0.08386100  1.0
  O  O12  1  0.24364400  0.24364400  0.91178400  1.0
  O  O13  1  0.75571000  0.75571000  0.09436600  1.0
  O  O14  1  0.08799400  0.08799400  0.72316700  1.0
  O  O15  1  0.91627300  0.91627300  0.26872700  1.0
  O  O16  1  0.79448700  0.79448700  0.73289000  1.0
  O  O17  1  0.20430100  0.20430100  0.26551500  1.0
  O  O18  1  0.39215100  0.39215100  0.49226400  1.0
  O  O19  1  0.60957600  0.60957600  0.51451000  1.0

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