VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-807999 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VCrO3

MP-ID

mp-807999

Elements

Sites

Density

4.7779

g/cm³

Volume

209.83

Å³

Cell a

5.0972

Cell b

5.4996

Cell c

8.8617

α Angle

105.58

β Angle

89.94

γ Angle

117.60

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
19.11	4.6453	30.4	(0,1,0)
21.09	4.2127	100.0	(1,-1,1)
23.83	3.7337	17.4	(1,0,1)
32.74	2.7356	9.1	(1,1,-1)
32.74	2.7354	4.0	(1,-2,1)
35.13	2.5546	26.5	(1,0,-3)
38.16	2.3583	19.9	(1,1,1)
38.18	2.3569	5.5	(1,-2,-1)
38.77	2.3227	26.7	(0,2,0)
40.25	2.2406	4.6	(1,0,3)
40.29	2.2386	3.9	(1,-1,-3)
40.29	2.2383	2.2	(1,1,-3)
40.36	2.2349	4.4	(2,0,0)
41.27	2.1878	54.9	(0,1,-4)
41.36	2.1831	2.0	(2,-1,2)
41.40	2.1810	16.4	(2,-1,-2)
42.83	2.1116	1.2	(0,0,4)
42.94	2.1064	15.2	(2,-2,2)
42.96	2.1052	1.2	(2,0,-2)
48.72	1.8691	4.6	(0,2,-4)
48.78	1.8669	12.9	(2,0,2)
50.28	1.8148	7.1	(1,-3,1)
52.77	1.7347	7.1	(0,1,4)
52.89	1.7310	8.8	(2,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.18316

eV/atom

Energy/atom

-6.53300

eV/atom

Energy above Hull

2.6337

eV/atom

Uncorrected Energy

-5.3810

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

1.7385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028600

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

22.3556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8794

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabtzgx aaabwbzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807999

Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-807999, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09724300
_cell_length_b   5.49961788
_cell_length_c   8.86164651
_cell_angle_alpha   105.58201365
_cell_angle_beta   89.94178381
_cell_angle_gamma   117.60006865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   209.82863538
_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  0.72251200  0.30175400  0.57298700  1.0
  V  V1  1  0.52474900  0.70325000  0.17332100  1.0
  V  V2  1  0.02572100  0.69943000  0.67714100  1.0
  V  V3  1  0.27666000  0.70009100  0.42615700  1.0
  Cr  Cr4  1  0.22691400  0.29969200  0.07610400  1.0
  Cr  Cr5  1  0.97522400  0.30413200  0.32338400  1.0
  Cr  Cr6  1  0.47640100  0.29789400  0.82710200  1.0
  Cr  Cr7  1  0.77314700  0.69800400  0.92417000  1.0
  O  O8  1  0.77592000  0.80154100  0.72444700  1.0
  O  O9  1  0.27611000  0.80300300  0.22333000  1.0
  O  O10  1  0.82103000  0.49998800  0.37407900  1.0
  O  O11  1  0.67768000  0.49979300  0.12416400  1.0
  O  O12  1  0.22317500  0.80143400  0.97360200  1.0
  O  O13  1  0.72390300  0.80961400  0.47179300  1.0
  O  O14  1  0.27560000  0.19511500  0.52517700  1.0
  O  O15  1  0.77899700  0.20053700  0.02551800  1.0
  O  O16  1  0.32505600  0.49670700  0.87768900  1.0
  O  O17  1  0.17899200  0.49725800  0.62753900  1.0
  O  O18  1  0.72132700  0.19614800  0.77574400  1.0
  O  O19  1  0.22088200  0.19461400  0.27655000  1.0

Get direct link