LiV2CoO6

High-Entropy Materials HEA

MP-ID: mp-761801 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiV2CoO6

MP-ID

mp-761801

Elements

Sites

Density

4.3296

g/cm³

Volume

101.16

Å³

Cell a

5.0132

Cell b

5.3186

Cell c

5.0683

α Angle

116.75

β Angle

118.83

γ Angle

90.59

Space Group

Point Group

Crystal System

Triclinic

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
19.53	4.5444	62.4	(0,1,0)
21.14	4.2026	39.6	(1,0,0)
21.33	4.1655	56.4	(0,1,-1)
21.35	4.1627	60.4	(1,0,-1)
23.45	3.7941	41.7	(0,0,1)
24.31	3.6608	49.0	(1,-1,0)
24.59	3.6203	59.9	(1,1,-1)
32.97	2.7170	100.0	(1,1,0)
33.03	2.7119	98.1	(1,-1,-1)
33.85	2.6478	78.5	(0,2,-1)
35.01	2.5632	67.6	(1,-1,1)
35.46	2.5313	55.1	(1,1,-2)
35.83	2.5063	52.0	(2,0,-1)
37.98	2.3692	9.3	(0,1,1)
39.21	2.2974	9.7	(1,-2,0)
39.46	2.2838	7.6	(1,2,-1)
39.67	2.2722	1.4	(0,2,0)
39.75	2.2677	3.4	(1,0,1)
40.10	2.2488	45.2	(1,0,-2)
40.94	2.2045	5.9	(0,1,-2)
41.04	2.1991	43.9	(1,-2,1)
41.07	2.1978	3.4	(2,-1,-1)
41.19	2.1916	48.4	(2,1,-1)
41.50	2.1758	2.9	(1,2,-2)

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Energy Properties

Formation Energy/atom

-2.09053

eV/atom

Energy/atom

-7.78033

eV/atom

Energy above Hull

0.1849

eV/atom

Uncorrected Energy

-6.8643

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

1.0110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7014

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.4680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9592

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacuqbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761801

Reference Citation

The crystal structure and related material properties of LiV2CoO6 were obtained from the Materials Project database (MP-ID: mp-761801, 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_LiV2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01320826
_cell_length_b   5.31859402
_cell_length_c   5.06827482
_cell_angle_alpha   116.75440169
_cell_angle_beta   118.82575500
_cell_angle_gamma   90.58548353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2CoO6
_chemical_formula_sum   'Li1 V2 Co1 O6'
_cell_volume   101.15789900
_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  0.72569200  0.14280900  0.42857700  1.0
  V  V1  1  0.49823700  0.48653300  0.97317800  1.0
  V  V2  1  0.97365400  0.98125100  0.96097000  1.0
  Co  Co3  1  0.19769100  0.61715900  0.41237000  1.0
  O  O4  1  0.25258900  0.79100300  0.89787000  1.0
  O  O5  1  0.89242000  0.80142100  0.16064000  1.0
  O  O6  1  0.39816600  0.29889300  0.54067800  1.0
  O  O7  1  0.63390700  0.79327900  0.52987000  1.0
  O  O8  1  0.14124500  0.29307400  0.93084800  1.0
  O  O9  1  0.78559700  0.29297700  0.16339700  1.0

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