Li4V3CoO10

High-Entropy Materials HEA

MP-ID: mp-759134 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li4V3CoO10

MP-ID

mp-759134

Elements

Sites

Density

3.2213

g/cm³

Volume

205.95

Å³

Cell a

4.6587

Cell b

6.6489

Cell c

6.6490

α Angle

90.12

β Angle

89.70

γ Angle

90.30

Space Group

Point Group

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
19.05	4.6586	100.0	(1,0,0)
23.26	3.8248	11.8	(1,0,1)
23.26	3.8248	11.8	(1,-1,0)
23.37	3.8059	11.5	(1,0,-1)
23.37	3.8058	11.5	(1,1,0)
26.82	3.3244	65.8	(0,0,2)
26.82	3.3244	65.8	(0,2,0)
26.83	3.3233	1.5	(1,-1,1)
26.96	3.3075	1.7	(1,1,1)
26.96	3.3075	1.7	(1,-1,-1)
27.03	3.2986	1.7	(1,1,-1)
33.02	2.7129	31.7	(1,0,2)
33.02	2.7128	31.7	(1,-2,0)
33.19	2.6993	29.5	(1,0,-2)
33.19	2.6993	29.5	(1,2,0)
35.69	2.5160	1.0	(1,-1,2)
35.69	2.5160	1.0	(1,-2,1)
35.89	2.5023	1.5	(1,-1,-2)
35.89	2.5023	1.5	(1,2,1)
35.92	2.4999	1.6	(1,1,-2)
35.92	2.4999	1.5	(1,2,-1)
38.25	2.3531	9.5	(0,2,-2)
38.33	2.3483	9.0	(0,2,2)
40.99	2.2019	4.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.23925

eV/atom

Energy/atom

-7.32261

eV/atom

Energy above Hull

0.1372

eV/atom

Uncorrected Energy

-6.5666

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

1.4272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

1.0850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.828%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0732

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtxbu aaadxpjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759134

Reference Citation

The crystal structure and related material properties of Li4V3CoO10 were obtained from the Materials Project database (MP-ID: mp-759134, 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_Li4V3CoO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65871826
_cell_length_b   6.64887024
_cell_length_c   6.64899556
_cell_angle_alpha   90.11929699
_cell_angle_beta   89.69696840
_cell_angle_gamma   90.30288584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3CoO10
_chemical_formula_sum   'Li4 V3 Co1 O10'
_cell_volume   205.94786200
_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  0.03359200  0.99066500  0.96613100  1.0
  Li  Li1  1  0.00002900  0.48183200  0.98178900  1.0
  Li  Li2  1  0.96642300  0.46617400  0.49066400  1.0
  Li  Li3  1  0.99995200  0.00769100  0.50767500  1.0
  V  V4  1  0.60192000  0.74750400  0.75200500  1.0
  V  V5  1  0.50006000  0.74661700  0.24665000  1.0
  V  V6  1  0.39821500  0.25201300  0.24745100  1.0
  Co  Co7  1  0.49997200  0.24553500  0.74549200  1.0
  O  O8  1  0.28094000  0.95729600  0.24689500  1.0
  O  O9  1  0.24113700  0.75549100  0.77169700  1.0
  O  O10  1  0.71901500  0.74691100  0.45734500  1.0
  O  O11  1  0.73285900  0.74627800  0.04087300  1.0
  O  O12  1  0.26717400  0.54081500  0.24626800  1.0
  O  O13  1  0.73370400  0.47619800  0.74520300  1.0
  O  O14  1  0.26627500  0.24518400  0.97616400  1.0
  O  O15  1  0.26045900  0.24613000  0.51850100  1.0
  O  O16  1  0.75871900  0.27158900  0.25546300  1.0
  O  O17  1  0.73951400  0.01854400  0.74615700  1.0

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