V2CoO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758452 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

V2CoO4

MP-ID

mp-758452

Elements

Sites

Density

4.7715

g/cm³

Volume

156.48

Å³

Cell a

6.0184

Cell b

6.0464

Cell c

6.0674

α Angle

119.89

β Angle

119.96

γ Angle

90.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.93	4.9463	11.7	(0,1,0)
17.93	4.9462	11.7	(0,1,-1)
17.95	4.9423	11.7	(1,0,-1)
18.03	4.9195	13.0	(1,0,0)
29.44	3.0336	68.7	(1,-1,-1)
29.44	3.0336	68.7	(1,1,-2)
29.55	3.0232	68.3	(0,2,-1)
29.55	3.0231	68.3	(1,1,0)
29.55	3.0230	68.3	(1,-1,1)
29.69	3.0092	67.6	(2,0,-1)
34.59	2.5930	92.2	(1,0,-2)
34.63	2.5903	92.9	(0,1,1)
34.63	2.5903	92.9	(0,1,-2)
34.73	2.5831	100.0	(1,0,1)
34.79	2.5790	93.8	(1,-2,0)
34.79	2.5790	93.8	(1,2,-2)
34.83	2.5757	88.4	(1,2,-1)
34.83	2.5757	88.5	(1,-2,1)
34.85	2.5741	90.5	(2,1,-2)
34.85	2.5740	90.4	(2,-1,-1)
34.95	2.5676	93.1	(2,1,-1)
34.95	2.5676	93.1	(2,-1,0)
36.33	2.4732	12.6	(0,2,0)
36.33	2.4731	12.6	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.22385

eV/atom

Energy/atom

-8.66572

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.5534

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

1.0081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0096

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

3.1550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.976%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8580

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabzdob aaacxcql aaadvfgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758452

Reference Citation

The crystal structure and related material properties of V2CoO4 were obtained from the Materials Project database (MP-ID: mp-758452, 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_V2CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01843225
_cell_length_b   6.04641538
_cell_length_c   6.06735298
_cell_angle_alpha   119.88520732
_cell_angle_beta   119.96458853
_cell_angle_gamma   89.99951317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CoO4
_chemical_formula_sum   'V4 Co2 O8'
_cell_volume   156.47690872
_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  0.99998800  0.49999600  0.49999400  1.0
  V  V1  1  0.50000700  0.00002800  0.00002100  1.0
  V  V2  1  0.50001000  0.49999100  0.49998300  1.0
  V  V3  1  0.50000700  0.49999200  0.00001900  1.0
  Co  Co4  1  0.87293700  0.12432500  0.74866100  1.0
  Co  Co5  1  0.12705800  0.87567300  0.25133600  1.0
  O  O6  1  0.73678800  0.25746500  0.01502000  1.0
  O  O7  1  0.74297600  0.26100500  0.48187900  1.0
  O  O8  1  0.28309100  0.26195000  0.02386300  1.0
  O  O9  1  0.74303800  0.72087300  0.48182900  1.0
  O  O10  1  0.25696200  0.27912300  0.51816700  1.0
  O  O11  1  0.71690700  0.73805000  0.97613700  1.0
  O  O12  1  0.25702300  0.73899400  0.51811600  1.0
  O  O13  1  0.26320700  0.74253300  0.98497700  1.0

Get direct link