Li3V2CoO6

High-Entropy Materials HEA

MP-ID: mp-756859 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3V2CoO6

MP-ID

mp-756859

Elements

Sites

Density

4.1263

g/cm³

Volume

111.73

Å³

Cell a

6.5899

Cell b

6.5899

Cell c

5.9917

α Angle

75.73

β Angle

75.73

γ Angle

26.35

Space Group

C2/m

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
18.10	4.9004	100.0	(1,1,1)
35.23	2.5474	28.6	(1,0,-1)
36.12	2.4867	12.9	(2,2,-1)
36.68	2.4502	4.2	(2,2,2)
36.98	2.4310	7.6	(2,1,0)
37.42	2.4032	3.7	(1,1,-2)
42.63	2.1211	58.0	(1,0,2)
43.75	2.0692	26.2	(3,3,0)
47.01	1.9331	9.4	(3,2,1)
47.03	1.9322	4.8	(0,0,3)
56.24	1.6357	9.3	(2,1,3)
56.32	1.6335	2.1	(3,3,3)
57.45	1.6039	4.3	(4,4,1)
61.76	1.5020	8.1	(1,-1,0)
61.96	1.4976	7.6	(1,1,4)
62.23	1.4919	15.2	(4,3,2)
63.23	1.4706	14.4	(3,2,-2)
64.94	1.4361	4.9	(2,0,1)
66.09	1.4137	4.4	(2,1,-3)
66.64	1.4034	4.4	(4,3,-1)
73.69	1.2857	2.7	(3,1,-1)
73.94	1.2820	1.5	(3,2,4)
74.03	1.2806	1.4	(3,1,2)
74.49	1.2737	1.3	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.94258

eV/atom

Energy/atom

-7.00222

eV/atom

Energy above Hull

0.3900

eV/atom

Uncorrected Energy

-6.2389

eV/atom

Volume/atom

9.31

Å³

c/a Ratio

0.9092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2803

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.8865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0799

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhmw aaadasmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756859

Reference Citation

The crystal structure and related material properties of Li3V2CoO6 were obtained from the Materials Project database (MP-ID: mp-756859, 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_Li3V2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58994201
_cell_length_b   6.58994201
_cell_length_c   5.99170855
_cell_angle_alpha   75.72977754
_cell_angle_beta   75.72977754
_cell_angle_gamma   26.34988544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V2CoO6
_chemical_formula_sum   'Li3 V2 Co1 O6'
_cell_volume   111.72974340
_cell_formula_units_Z   1
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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.66380300  0.66380300  0.66513200  1.0
  Li  Li2  1  0.33619700  0.33619700  0.33486800  1.0
  V  V3  1  0.66304100  0.66304100  0.17400100  1.0
  V  V4  1  0.33695900  0.33695900  0.82599900  1.0
  Co  Co5  1  0.00000000  0.00000000  0.50000000  1.0
  O  O6  1  0.16848600  0.16848600  0.39882300  1.0
  O  O7  1  0.82684000  0.82684000  0.06614900  1.0
  O  O8  1  0.83151400  0.83151400  0.60117700  1.0
  O  O9  1  0.49090500  0.49090500  0.75431700  1.0
  O  O10  1  0.50909500  0.50909500  0.24568300  1.0
  O  O11  1  0.17316000  0.17316000  0.93385100  1.0

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