VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-806072 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VCrO3

MP-ID

mp-806072

Elements

Sites

Density

4.7689

g/cm³

Volume

210.22

Å³

Cell a

5.1329

Cell b

5.4931

Cell c

8.8380

α Angle

105.47

β Angle

90.02

γ Angle

117.77

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
19.15	4.6341	29.6	(0,1,0)
21.02	4.2254	100.0	(1,-1,1)
23.76	3.7441	17.6	(1,0,1)
32.72	2.7373	9.1	(1,1,-1)
32.76	2.7337	3.4	(1,-2,1)
35.12	2.5554	26.9	(1,0,-3)
38.16	2.3584	20.1	(1,1,1)
38.20	2.3558	5.4	(1,-2,-1)
38.87	2.3171	27.6	(0,2,0)
40.14	2.2465	4.7	(2,0,0)
40.28	2.2392	4.5	(1,0,3)
40.29	2.2382	3.9	(1,-1,-3)
40.31	2.2372	1.9	(1,1,-3)
41.18	2.1920	2.0	(2,-1,2)
41.19	2.1916	17.1	(2,-1,-2)
41.39	2.1816	55.0	(0,1,-4)
42.76	2.1147	1.1	(2,0,-2)
42.80	2.1127	16.0	(2,-2,2)
42.93	2.1066	1.2	(0,0,4)
48.64	1.8721	13.2	(2,0,2)
48.88	1.8634	4.3	(0,2,-4)
50.38	1.8114	7.4	(1,-3,1)
52.76	1.7351	9.3	(2,1,-2)
52.89	1.7311	7.2	(0,1,4)

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Energy Properties

Formation Energy/atom

0.15723

eV/atom

Energy/atom

-6.55894

eV/atom

Energy above Hull

2.6078

eV/atom

Uncorrected Energy

-5.4069

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

5.7855

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027520

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)

aaabtwku aaabwbtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-806072

Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-806072, 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   5.13285600
_cell_length_b   5.49306953
_cell_length_c   8.83802963
_cell_angle_alpha   105.47332442
_cell_angle_beta   90.01500136
_cell_angle_gamma   117.76772853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   210.22288555
_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  0.22566200  0.29373800  0.07679100  1.0
  V  V1  1  0.03077700  0.70497800  0.67700800  1.0
  V  V2  1  0.96999200  0.29507300  0.32675600  1.0
  V  V3  1  0.27494800  0.70436100  0.42607100  1.0
  Cr  Cr4  1  0.72739200  0.30414900  0.57644800  1.0
  Cr  Cr5  1  0.52390700  0.69550900  0.17673500  1.0
  Cr  Cr6  1  0.48078800  0.30002900  0.82732800  1.0
  Cr  Cr7  1  0.77872900  0.69867300  0.92614700  1.0
  O  O8  1  0.77932000  0.80420400  0.72558300  1.0
  O  O9  1  0.27509100  0.79692900  0.22474900  1.0
  O  O10  1  0.81854000  0.50225100  0.37631000  1.0
  O  O11  1  0.68035700  0.49636000  0.12707400  1.0
  O  O12  1  0.22732900  0.80193100  0.97470200  1.0
  O  O13  1  0.72674300  0.80170500  0.47610100  1.0
  O  O14  1  0.28098500  0.20172900  0.52695700  1.0
  O  O15  1  0.77805400  0.19445500  0.02741600  1.0
  O  O16  1  0.33046400  0.49968200  0.87682900  1.0
  O  O17  1  0.17981800  0.49685400  0.62745500  1.0
  O  O18  1  0.72875800  0.19635300  0.77923100  1.0
  O  O19  1  0.22914200  0.19748900  0.27813900  1.0

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