VCr2O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773509 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

VCr2O6

MP-ID

mp-773509

Elements

Sites

Density

4.5789

g/cm³

Volume

364.00

Å³

Cell a

4.4421

Cell b

16.6583

Cell c

4.9191

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

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
25.68	3.4687	100.0	(1,-3,0)
25.68	3.4687	100.0	(1,3,0)
31.56	2.8348	95.8	(1,-3,1)
31.56	2.8348	95.8	(1,3,1)
31.56	2.8348	95.8	(1,-3,-1)
31.56	2.8348	95.8	(1,3,-1)
32.24	2.7764	14.7	(0,6,0)
36.53	2.4595	46.1	(0,0,2)
37.19	2.4179	35.1	(0,6,-1)
37.19	2.4179	35.1	(0,6,1)
40.62	2.2211	11.8	(2,0,0)
41.99	2.1518	17.1	(1,0,2)
41.99	2.1517	17.1	(1,0,-2)
42.57	2.1237	16.4	(1,-6,1)
42.57	2.1237	16.4	(1,6,1)
42.57	2.1236	16.4	(1,-6,-1)
42.57	2.1236	16.4	(1,6,-1)
45.19	2.0064	14.2	(1,-3,2)
45.19	2.0064	14.2	(1,3,2)
45.19	2.0063	14.2	(1,-3,-2)
45.19	2.0063	14.2	(1,3,-2)
49.51	1.8410	6.0	(0,6,-2)
49.51	1.8410	6.0	(0,6,2)
52.78	1.7344	5.3	(2,-6,0)

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Energy Properties

Formation Energy/atom

-2.20926

eV/atom

Energy/atom

-8.66234

eV/atom

Energy above Hull

0.0484

eV/atom

Uncorrected Energy

-7.5712

eV/atom

Volume/atom

10.11

Å³

c/a Ratio

1.1074

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

27.2740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.646%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8439

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabuidj aaadruti aaaeaupk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773509

Reference Citation

The crystal structure and related material properties of VCr2O6 were obtained from the Materials Project database (MP-ID: mp-773509, 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_VCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44210400
_cell_length_b   16.65831800
_cell_length_c   4.91906700
_cell_angle_alpha   90.00001853
_cell_angle_beta   89.99817570
_cell_angle_gamma   90.00011006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2O6
_chemical_formula_sum   'V4 Cr8 O24'
_cell_volume   364.00102641
_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  0.99999600  0.38769800  0.25000100  1.0
  V  V1  1  0.00000500  0.61233200  0.75000200  1.0
  V  V2  1  0.50000400  0.11230800  0.75000000  1.0
  V  V3  1  0.49999400  0.88769000  0.24999800  1.0
  Cr  Cr4  1  0.99999800  0.05048200  0.24999900  1.0
  Cr  Cr5  1  0.00000300  0.28238100  0.74999700  1.0
  Cr  Cr6  1  0.99999600  0.71756800  0.25000300  1.0
  Cr  Cr7  1  0.99999800  0.94952000  0.74999500  1.0
  Cr  Cr8  1  0.49999600  0.21758400  0.24999800  1.0
  Cr  Cr9  1  0.49999900  0.55046700  0.25000400  1.0
  Cr  Cr10  1  0.50000500  0.78243000  0.75000400  1.0
  Cr  Cr11  1  0.49999900  0.44953100  0.75000400  1.0
  O  O12  1  0.23957300  0.04144900  0.59195400  1.0
  O  O13  1  0.23953000  0.95853200  0.09197700  1.0
  O  O14  1  0.27491600  0.20577200  0.58735800  1.0
  O  O15  1  0.27490700  0.79421200  0.08738000  1.0
  O  O16  1  0.22506500  0.37154700  0.56986900  1.0
  O  O17  1  0.22510400  0.62846100  0.06989200  1.0
  O  O18  1  0.27494700  0.12844000  0.06985500  1.0
  O  O19  1  0.27487900  0.87155000  0.56987700  1.0
  O  O20  1  0.22505100  0.29422200  0.08739000  1.0
  O  O21  1  0.22508700  0.70580300  0.58738400  1.0
  O  O22  1  0.26043000  0.45854500  0.09195800  1.0
  O  O23  1  0.26048300  0.54147100  0.59196500  1.0
  O  O24  1  0.73956900  0.45854400  0.40804800  1.0
  O  O25  1  0.73951700  0.54147200  0.90804000  1.0
  O  O26  1  0.77495000  0.29422200  0.41260900  1.0
  O  O27  1  0.77491700  0.70580300  0.91261300  1.0
  O  O28  1  0.72505100  0.12843900  0.43014400  1.0
  O  O29  1  0.72512500  0.87155000  0.93011800  1.0
  O  O30  1  0.77493900  0.37154700  0.93013400  1.0
  O  O31  1  0.77489700  0.62846100  0.43010900  1.0
  O  O32  1  0.72508100  0.20577200  0.91264100  1.0
  O  O33  1  0.72509800  0.79421300  0.41261800  1.0
  O  O34  1  0.76042300  0.04144900  0.90804300  1.0
  O  O35  1  0.76047000  0.95853300  0.40801800  1.0

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