VCr2O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771702 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

VCr2O6

MP-ID

mp-771702

Elements

Sites

Density

4.2725

g/cm³

Volume

390.11

Å³

Cell a

5.1716

Cell b

5.4239

Cell c

13.9075

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
12.73	6.9537	2.3	(0,0,2)
24.63	3.6143	42.4	(1,1,1)
25.27	3.5240	100.0	(0,1,3)
25.62	3.4769	1.3	(0,0,4)
27.05	3.2958	76.0	(1,1,2)
30.70	2.9122	19.4	(1,1,3)
33.03	2.7119	2.6	(0,2,0)
34.69	2.5858	3.4	(2,0,0)
35.23	2.5474	25.7	(1,1,4)
37.09	2.4237	25.8	(2,0,2)
37.44	2.4018	3.6	(1,2,0)
38.02	2.3667	16.2	(1,2,1)
38.85	2.3179	5.1	(0,0,6)
39.13	2.3019	3.4	(2,1,1)
39.92	2.2583	11.7	(2,0,3)
40.40	2.2325	1.4	(1,1,5)
42.39	2.1325	5.0	(1,2,3)
43.40	2.0848	5.2	(2,1,3)
43.62	2.0749	12.0	(2,0,4)
45.92	1.9761	24.3	(1,2,4)
46.06	1.9706	2.8	(1,1,6)
50.19	1.8178	29.9	(1,2,5)
50.50	1.8071	2.6	(2,2,2)
51.08	1.7880	19.5	(2,1,5)

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Energy Properties

Formation Energy/atom

-2.18087

eV/atom

Energy/atom

-8.63395

eV/atom

Energy above Hull

0.0768

eV/atom

Uncorrected Energy

-7.5428

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

2.6892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051270

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

0.581

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabuhit aaaeaust

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771702

Reference Citation

The crystal structure and related material properties of VCr2O6 were obtained from the Materials Project database (MP-ID: mp-771702, 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   5.17159900
_cell_length_b   5.42387400
_cell_length_c   13.90745100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2O6
_chemical_formula_sum   'V4 Cr8 O24'
_cell_volume   390.10541013
_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  0.75000000  0.65843400  0.00000000  1.0
  V  V1  1  0.75000000  0.15843400  0.50000000  1.0
  V  V2  1  0.25000000  0.34156600  0.00000000  1.0
  V  V3  1  0.25000000  0.84156600  0.50000000  1.0
  Cr  Cr4  1  0.00936600  0.85772300  0.17429900  1.0
  Cr  Cr5  1  0.00936600  0.35772300  0.32570100  1.0
  Cr  Cr6  1  0.99063400  0.64227700  0.67429900  1.0
  Cr  Cr7  1  0.99063400  0.14227700  0.82570100  1.0
  Cr  Cr8  1  0.50936600  0.64227700  0.32570100  1.0
  Cr  Cr9  1  0.49063400  0.35772300  0.67429900  1.0
  Cr  Cr10  1  0.50936600  0.14227700  0.17429900  1.0
  Cr  Cr11  1  0.49063400  0.85772300  0.82570100  1.0
  O  O12  1  0.93747500  0.89009900  0.56975500  1.0
  O  O13  1  0.80948300  0.38299000  0.59345600  1.0
  O  O14  1  0.80948300  0.88299000  0.90654400  1.0
  O  O15  1  0.93747500  0.39009900  0.93024500  1.0
  O  O16  1  0.84682000  0.62981900  0.25986700  1.0
  O  O17  1  0.84682000  0.12981900  0.24013300  1.0
  O  O18  1  0.65318000  0.62981900  0.74013300  1.0
  O  O19  1  0.65318000  0.12981900  0.75986700  1.0
  O  O20  1  0.69051700  0.88299000  0.09345600  1.0
  O  O21  1  0.56252500  0.39009900  0.06975500  1.0
  O  O22  1  0.56252500  0.89009900  0.43024500  1.0
  O  O23  1  0.69051700  0.38299000  0.40654400  1.0
  O  O24  1  0.30948300  0.61701000  0.59345600  1.0
  O  O25  1  0.43747500  0.10990100  0.56975500  1.0
  O  O26  1  0.43747500  0.60990100  0.93024500  1.0
  O  O27  1  0.30948300  0.11701000  0.90654400  1.0
  O  O28  1  0.34682000  0.87018100  0.24013300  1.0
  O  O29  1  0.34682000  0.37018100  0.25986700  1.0
  O  O30  1  0.15318000  0.87018100  0.75986700  1.0
  O  O31  1  0.15318000  0.37018100  0.74013300  1.0
  O  O32  1  0.19051700  0.11701000  0.09345600  1.0
  O  O33  1  0.06252500  0.10990100  0.43024500  1.0
  O  O34  1  0.19051700  0.61701000  0.40654400  1.0
  O  O35  1  0.06252500  0.60990100  0.06975500  1.0

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