VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770779 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VCrO3

MP-ID

mp-770779

Elements

Sites

Density

5.0378

g/cm³

Volume

199.00

Å³

Cell a

5.0182

Cell b

5.4053

Cell c

8.9155

α Angle

85.19

β Angle

73.65

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
24.25	3.6695	54.7	(0,1,-1)
24.26	3.6689	55.8	(1,0,2)
24.27	3.6673	55.9	(1,-1,-1)
33.29	2.6911	100.0	(1,1,1)
33.33	2.6886	99.7	(1,-2,0)
33.34	2.6876	99.3	(0,1,3)
35.79	2.5091	84.4	(2,-1,1)
35.79	2.5087	84.4	(1,0,-2)
35.81	2.5077	84.0	(1,-1,3)
39.48	2.2824	12.6	(0,2,2)
41.03	2.1998	15.8	(1,1,-1)
41.03	2.1997	13.0	(2,0,2)
41.06	2.1982	12.8	(1,-2,2)
41.07	2.1980	15.7	(2,-2,0)
41.07	2.1975	15.7	(1,0,4)
41.08	2.1974	13.0	(1,-1,-3)
43.68	2.0721	3.9	(2,0,0)
43.72	2.0704	4.0	(2,-2,2)
43.74	2.0697	4.3	(0,0,4)
49.69	1.8348	40.3	(0,2,-2)
49.70	1.8345	40.1	(2,0,4)
49.72	1.8337	39.7	(2,-2,-2)
54.30	1.6893	39.6	(1,2,0)
54.31	1.6891	38.9	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.44119

eV/atom

Energy/atom

-9.15735

eV/atom

Energy above Hull

0.0094

eV/atom

Uncorrected Energy

-11.9300

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.7766

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100500

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

0.568

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaagbljh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770779

Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-770779, 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_VCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01823175
_cell_length_b   5.40527168
_cell_length_c   8.91547172
_cell_angle_alpha   85.18651830
_cell_angle_beta   73.64886520
_cell_angle_gamma   117.59964689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   199.00476310
_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  0.14720175  0.87049451  0.57564956  1.0
  V  V1  1  0.35308468  0.87865262  0.17441305  1.0
  V  V2  1  0.85032901  0.12474046  0.42810904  1.0
  V  V3  1  0.85215537  0.63116442  0.92214309  1.0
  Cr  Cr4  1  0.15101321  0.37781244  0.07473529  1.0
  Cr  Cr5  1  0.34607217  0.36880571  0.67475766  1.0
  Cr  Cr6  1  0.65392701  0.62777562  0.32397274  1.0
  Cr  Cr7  1  0.64759577  0.12831677  0.82756576  1.0
  O  O8  1  0.05342340  0.52392064  0.72191989  1.0
  O  O9  1  0.05369308  0.02762044  0.22174320  1.0
  O  O10  1  0.44589937  0.87204201  0.37547721  1.0
  O  O11  1  0.55543020  0.62211120  0.12453084  1.0
  O  O12  1  0.25353984  0.77828520  0.97243793  1.0
  O  O13  1  0.25393526  0.27973702  0.47137082  1.0
  O  O14  1  0.74760920  0.71630804  0.52736682  1.0
  O  O15  1  0.75384392  0.22667755  0.02634467  1.0
  O  O16  1  0.44251667  0.37319716  0.87456917  1.0
  O  O17  1  0.55161284  0.12441000  0.62844222  1.0
  O  O18  1  0.94290972  0.97704276  0.77761121  1.0
  O  O19  1  0.94420855  0.47088343  0.27683984  1.0

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