Li5V3(CoO5)2

High-Entropy Materials HEA

MP-ID: mp-796986 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5V3(CoO5)2

MP-ID

mp-796986

Elements

Sites

Density

4.0853

g/cm³

Volume

189.17

Å³

Cell a

5.0958

Cell b

5.2285

Cell c

7.9197

α Angle

107.28

β Angle

102.67

γ Angle

100.85

Space Group

P-1

Point Group

-1

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
12.24	7.2292	64.8	(0,0,1)
18.21	4.8721	59.8	(0,1,-1)
18.47	4.8043	2.3	(0,1,0)
18.55	4.7843	87.4	(1,0,0)
19.00	4.6700	62.0	(1,0,-1)
22.38	3.9731	37.5	(1,-1,0)
25.63	3.4754	59.3	(0,1,1)
26.18	3.4043	3.1	(1,0,-2)
27.12	3.2878	9.8	(1,1,-1)
29.72	3.0059	26.7	(1,1,0)
29.99	2.9800	21.4	(1,1,-2)
32.68	2.7404	10.1	(1,-1,2)
34.34	2.6117	17.0	(1,-1,-2)
34.96	2.5669	8.0	(0,2,-1)
35.24	2.5469	9.5	(1,0,2)
35.28	2.5438	41.7	(0,1,-3)
35.92	2.5004	9.5	(2,0,-1)
36.90	2.4361	2.9	(0,2,-2)
37.03	2.4278	5.6	(1,-2,0)
37.32	2.4098	6.4	(0,0,3)
37.44	2.4022	1.1	(0,2,0)
37.77	2.3818	8.2	(2,-1,-1)
38.56	2.3350	100.0	(2,0,-2)
40.21	2.2428	18.6	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

1.04347

eV/atom

Energy/atom

-3.98366

eV/atom

Energy above Hull

3.3370

eV/atom

Uncorrected Energy

-3.2214

eV/atom

Volume/atom

9.46

Å³

c/a Ratio

1.5542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9065

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031220

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

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.8093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0774

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.005

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtizi aaabwbjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796986

Reference Citation

The crystal structure and related material properties of Li5V3(CoO5)2 were obtained from the Materials Project database (MP-ID: mp-796986, 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_Li5V3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09575800
_cell_length_b   5.22848709
_cell_length_c   7.91970845
_cell_angle_alpha   107.28075895
_cell_angle_beta   102.66816620
_cell_angle_gamma   100.84873573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V3(CoO5)2
_chemical_formula_sum   'Li5 V3 Co2 O10'
_cell_volume   189.16698997
_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  0.35038000  0.08235200  0.42172800  1.0
  Li  Li1  1  0.83384400  0.73660500  0.77386800  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.16615600  0.26339500  0.22613200  1.0
  Li  Li4  1  0.64962000  0.91764800  0.57827200  1.0
  V  V5  1  0.00000000  0.50000000  0.00000000  1.0
  V  V6  1  0.91991900  0.12788500  0.88182300  1.0
  V  V7  1  0.08008100  0.87211500  0.11817700  1.0
  Co  Co8  1  0.72736200  0.31634300  0.68047700  1.0
  Co  Co9  1  0.27263800  0.68365700  0.31952300  1.0
  O  O10  1  0.30668900  0.35718700  0.87191000  1.0
  O  O11  1  0.42981700  0.81479600  0.95837400  1.0
  O  O12  1  0.04436400  0.20323100  0.55035400  1.0
  O  O13  1  0.80143800  0.02579500  0.22300600  1.0
  O  O14  1  0.13755900  0.56195700  0.67185700  1.0
  O  O15  1  0.86244100  0.43804300  0.32814300  1.0
  O  O16  1  0.19856200  0.97420500  0.77699400  1.0
  O  O17  1  0.95563600  0.79676900  0.44964600  1.0
  O  O18  1  0.57018300  0.18520400  0.04162600  1.0
  O  O19  1  0.69331100  0.64281300  0.12809000  1.0

Get direct link