VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-803450 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VCrO3

MP-ID

mp-803450

Elements

Sites

Density

4.7713

g/cm³

Volume

210.12

Å³

Cell a

5.1270

Cell b

5.4990

Cell c

8.8279

α Angle

105.46

β Angle

89.98

γ Angle

117.72

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
19.12	4.6424	30.0	(0,1,0)
21.04	4.2230	100.0	(1,-1,1)
23.77	3.7435	17.6	(1,0,1)
32.70	2.7387	8.9	(1,1,-1)
32.73	2.7360	3.6	(1,-2,1)
35.17	2.5517	26.3	(1,0,-3)
38.12	2.3607	19.9	(1,1,1)
38.17	2.3580	5.4	(1,-2,-1)
38.80	2.3212	27.3	(0,2,0)
40.16	2.2453	4.6	(2,0,0)
40.29	2.2386	4.5	(1,0,3)
40.32	2.2368	3.9	(1,-1,-3)
40.34	2.2356	2.0	(1,1,-3)
41.22	2.1902	2.0	(2,-1,2)
41.25	2.1887	16.8	(2,-1,-2)
41.43	2.1793	54.4	(0,1,-4)
42.81	2.1122	1.2	(2,0,-2)
42.83	2.1115	15.6	(2,-2,2)
42.97	2.1047	1.2	(0,0,4)
48.65	1.8717	13.0	(2,0,2)
48.89	1.8628	4.3	(0,2,-4)
50.30	1.8140	7.3	(1,-3,1)
52.77	1.7347	9.1	(2,1,-2)
52.89	1.7311	7.2	(0,1,4)

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Energy Properties

Formation Energy/atom

0.26843

eV/atom

Energy/atom

-6.44774

eV/atom

Energy above Hull

2.7190

eV/atom

Uncorrected Energy

-5.2957

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

1.7219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.5087

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.064290

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)

aaabtsny aaabwbuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-803450

Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-803450, 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_VCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12699300
_cell_length_b   5.49904417
_cell_length_c   8.82791853
_cell_angle_alpha   105.45597249
_cell_angle_beta   89.97797843
_cell_angle_gamma   117.72080830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   210.11675665
_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  0.78011100  0.70483800  0.92421100  1.0
  V  V1  1  0.47679300  0.29764000  0.82531000  1.0
  V  V2  1  0.97312700  0.29882300  0.32438600  1.0
  V  V3  1  0.72183000  0.29576800  0.57543500  1.0
  Cr  Cr4  1  0.27198400  0.69784800  0.42498300  1.0
  Cr  Cr5  1  0.02374800  0.69813400  0.67473100  1.0
  Cr  Cr6  1  0.52503900  0.70019500  0.17493200  1.0
  Cr  Cr7  1  0.22804500  0.30348900  0.07511900  1.0
  O  O8  1  0.52389600  0.19596000  0.27678200  1.0
  O  O9  1  0.02472500  0.19793200  0.77692500  1.0
  O  O10  1  0.57109700  0.50149000  0.62496600  1.0
  O  O11  1  0.93277600  0.50165400  0.87464600  1.0
  O  O12  1  0.47746800  0.20040600  0.02653600  1.0
  O  O13  1  0.97418800  0.19616800  0.52753300  1.0
  O  O14  1  0.02477800  0.80211500  0.47295000  1.0
  O  O15  1  0.52546000  0.80060800  0.97521300  1.0
  O  O16  1  0.07602700  0.50293100  0.12395600  1.0
  O  O17  1  0.42628900  0.50041600  0.37447800  1.0
  O  O18  1  0.97400000  0.80379700  0.22371400  1.0
  O  O19  1  0.46862200  0.79978800  0.72319400  1.0

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