V2CrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754506 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

V2CrO6

MP-ID

mp-754506

Elements

Sites

Density

3.4037

g/cm³

Volume

243.81

Å³

Cell a

6.7622

Cell b

6.7622

Cell c

5.7081

α Angle

75.17

β Angle

75.17

γ Angle

84.63

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.55	6.5341	21.7	(1,0,0)
18.72	4.7397	38.3	(1,0,1)
18.92	4.6914	8.6	(1,1,0)
19.50	4.5524	44.2	(1,-1,0)
23.89	3.7251	27.9	(1,0,-1)
25.68	3.4685	20.9	(1,-1,1)
28.37	3.1465	100.0	(2,0,1)
29.33	3.0452	5.1	(2,1,1)
30.21	2.9579	61.9	(2,1,0)
30.97	2.8876	1.8	(2,-1,0)
32.25	2.7756	6.9	(1,1,2)
33.47	2.6777	40.7	(0,0,2)
33.66	2.6629	8.9	(2,-1,1)
35.47	2.5310	24.3	(2,0,-1)
36.91	2.4356	2.9	(2,-1,-1)
37.19	2.4174	3.7	(2,1,2)
37.97	2.3698	1.1	(2,0,2)
39.32	2.2915	9.3	(1,0,-2)
39.32	2.2912	4.3	(2,1,-1)
39.59	2.2762	3.3	(2,-2,0)
40.79	2.2122	2.6	(3,0,1)
41.48	2.1769	5.6	(2,2,2)
43.19	2.0948	4.5	(2,-2,1)
44.94	2.0172	22.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-2.30520

eV/atom

Energy/atom

-8.69505

eV/atom

Energy above Hull

0.1107

eV/atom

Uncorrected Energy

-7.6372

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

0.8441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032810

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

27.2860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8486

smaller = more stable mixing

VEC

4.444

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

0.558

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabzicz aaadrosj aaaecjys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754506

Reference Citation

The crystal structure and related material properties of V2CrO6 were obtained from the Materials Project database (MP-ID: mp-754506, 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_V2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76220870
_cell_length_b   6.76220870
_cell_length_c   5.70810371
_cell_angle_alpha   75.17271933
_cell_angle_beta   75.17271933
_cell_angle_gamma   84.63038234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrO6
_chemical_formula_sum   'V4 Cr2 O12'
_cell_volume   243.81341532
_cell_formula_units_Z   2
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  0.79944100  0.60498900  0.26025900  1.0
  V  V1  1  0.60498900  0.79944100  0.76025900  1.0
  V  V2  1  0.39501100  0.20055900  0.23974100  1.0
  V  V3  1  0.20055900  0.39501100  0.73974100  1.0
  Cr  Cr4  1  0.91631900  0.08368100  0.25000000  1.0
  Cr  Cr5  1  0.08368100  0.91631900  0.75000000  1.0
  O  O6  1  0.96867400  0.81296700  0.13116500  1.0
  O  O7  1  0.91559100  0.36525200  0.28749700  1.0
  O  O8  1  0.81296700  0.96867400  0.63116500  1.0
  O  O9  1  0.62908000  0.64675600  0.05747600  1.0
  O  O10  1  0.63474800  0.08440900  0.21250300  1.0
  O  O11  1  0.64675600  0.62908000  0.55747600  1.0
  O  O12  1  0.35324500  0.37092000  0.44252400  1.0
  O  O13  1  0.36525200  0.91559100  0.78749700  1.0
  O  O14  1  0.37092000  0.35324500  0.94252400  1.0
  O  O15  1  0.18703300  0.03132600  0.36883500  1.0
  O  O16  1  0.08440900  0.63474800  0.71250300  1.0
  O  O17  1  0.03132600  0.18703300  0.86883500  1.0

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