VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-806062 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VCrO3

MP-ID

mp-806062

Elements

Sites

Density

4.7753

g/cm³

Volume

209.94

Å³

Cell a

5.1181

Cell b

5.5004

Cell c

8.8292

α Angle

105.50

β Angle

89.94

γ Angle

117.66

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
19.10	4.6459	30.6	(0,1,0)
21.05	4.2195	100.0	(1,-1,1)
23.78	3.7418	17.7	(1,0,1)
32.70	2.7389	8.1	(1,1,-1)
32.73	2.7362	3.8	(1,-2,1)
35.19	2.5502	26.3	(1,0,-3)
38.11	2.3613	19.9	(1,1,1)
38.17	2.3578	6.0	(1,-2,-1)
38.76	2.3230	27.0	(0,2,0)
40.20	2.2430	5.1	(2,0,0)
40.29	2.2387	4.1	(1,0,3)
40.34	2.2356	3.9	(1,-1,-3)
40.35	2.2354	2.0	(1,1,-3)
41.26	2.1882	2.0	(2,-1,2)
41.31	2.1853	16.7	(2,-1,-2)
41.42	2.1798	54.4	(0,1,-4)
42.87	2.1098	15.5	(2,-2,2)
42.87	2.1097	1.2	(2,0,-2)
42.97	2.1049	1.2	(0,0,4)
48.67	1.8709	12.9	(2,0,2)
48.87	1.8638	4.5	(0,2,-4)
50.28	1.8148	7.0	(1,-3,1)
52.80	1.7339	8.8	(2,1,-2)
52.88	1.7313	7.1	(0,1,4)

Get direct link

Energy Properties

Formation Energy/atom

0.16994

eV/atom

Energy/atom

-6.54623

eV/atom

Energy above Hull

2.6205

eV/atom

Uncorrected Energy

-5.3942

eV/atom

Volume/atom

10.50

Å³

c/a Ratio

1.7251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9193

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037720

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)

aaabtwkk aaabwbtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-806062

Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-806062, 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   5.11809900
_cell_length_b   5.50042667
_cell_length_c   8.82918951
_cell_angle_alpha   105.49564475
_cell_angle_beta   89.93937640
_cell_angle_gamma   117.65709477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   209.94192075
_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  0.27390400  0.70136800  0.42552200  1.0
  V  V1  1  0.78076000  0.70450600  0.92474600  1.0
  V  V2  1  0.47768500  0.29631400  0.82643200  1.0
  V  V3  1  0.72261200  0.29826100  0.57360500  1.0
  Cr  Cr4  1  0.97586500  0.30457200  0.32452600  1.0
  Cr  Cr5  1  0.02393100  0.69510600  0.67542700  1.0
  Cr  Cr6  1  0.52277000  0.69870400  0.17387700  1.0
  Cr  Cr7  1  0.22695500  0.30057400  0.07572800  1.0
  O  O8  1  0.52705100  0.19901400  0.27657700  1.0
  O  O9  1  0.02582200  0.19817300  0.77612500  1.0
  O  O10  1  0.57275400  0.49945500  0.62618400  1.0
  O  O11  1  0.93311400  0.49953200  0.87566600  1.0
  O  O12  1  0.47552600  0.20054900  0.02610500  1.0
  O  O13  1  0.97092800  0.19283800  0.52687100  1.0
  O  O14  1  0.02547500  0.80575400  0.47280400  1.0
  O  O15  1  0.52408800  0.80065500  0.97459200  1.0
  O  O16  1  0.07302400  0.50027700  0.12523400  1.0
  O  O17  1  0.42485100  0.50078700  0.37318400  1.0
  O  O18  1  0.97149100  0.80158700  0.22387300  1.0
  O  O19  1  0.47139200  0.80197100  0.72292200  1.0

Get direct link