Li2V3CuO8

High-Entropy Materials HEA

MP-ID: mp-775190 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2V3CuO8

MP-ID

mp-775190

Elements

Sites

Density

4.0911

g/cm³

Volume

145.41

Å³

Cell a

5.9197

Cell b

5.9197

Cell c

5.9197

α Angle

59.62

β Angle

59.62

γ Angle

59.62

Space Group

R3m

Point Group

Crystal System

Trigonal

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
18.30	4.8474	97.0	(1,1,1)
18.45	4.8100	28.3	(1,0,0)
21.29	4.1736	68.0	(1,1,0)
30.20	2.9598	63.9	(2,1,1)
30.37	2.9427	4.0	(1,0,-1)
35.54	2.5261	29.5	(2,2,1)
35.69	2.5155	75.0	(2,1,0)
35.77	2.5102	100.0	(1,1,-1)
37.09	2.4237	4.8	(2,2,2)
37.39	2.4050	7.5	(2,0,0)
37.39	2.4050	3.8	(0,0,2)
43.36	2.0868	58.5	(2,2,0)
47.25	1.9238	3.0	(3,2,2)
47.43	1.9167	4.5	(3,1,1)
47.62	1.9098	4.4	(2,0,-1)
47.62	1.9098	2.2	(1,0,-2)
48.67	1.8708	14.2	(3,2,1)
48.91	1.8622	11.0	(2,1,-1)
53.52	1.7122	1.3	(3,3,2)
53.86	1.7022	6.3	(3,0,1)
53.86	1.7022	12.6	(3,1,0)
56.99	1.6158	3.7	(3,3,3)
57.21	1.6102	40.2	(3,3,1)
57.37	1.6061	7.3	(3,0,2)

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Energy Properties

Formation Energy/atom

-2.21682

eV/atom

Energy/atom

-7.55628

eV/atom

Energy above Hull

0.0888

eV/atom

Uncorrected Energy

-6.7994

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013750

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.7176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0073

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjhm aaadxilz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775190

Reference Citation

The crystal structure and related material properties of Li2V3CuO8 were obtained from the Materials Project database (MP-ID: mp-775190, 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

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Raw CIF Data

# generated using pymatgen
data_Li2V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91974478
_cell_length_b   5.91974478
_cell_length_c   5.91974456
_cell_angle_alpha   59.61654848
_cell_angle_beta   59.61654848
_cell_angle_gamma   59.61655246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3CuO8
_chemical_formula_sum   'Li2 V3 Cu1 O8'
_cell_volume   145.40947009
_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  0.87825300  0.87825300  0.87825300  1.0
  Li  Li1  1  0.50009700  0.50009700  0.50009700  1.0
  V  V2  1  0.50116600  0.50116600  0.99492000  1.0
  V  V3  1  0.99492000  0.50116600  0.50116600  1.0
  V  V4  1  0.50116600  0.99492000  0.50116600  1.0
  Cu  Cu5  1  0.12288200  0.12288200  0.12288200  1.0
  O  O6  1  0.74035300  0.74035300  0.74035300  1.0
  O  O7  1  0.75123400  0.28956800  0.75123400  1.0
  O  O8  1  0.28956800  0.75123400  0.75123400  1.0
  O  O9  1  0.75123400  0.75123400  0.28956800  1.0
  O  O10  1  0.25007100  0.25007100  0.71055600  1.0
  O  O11  1  0.71055600  0.25007100  0.25007100  1.0
  O  O12  1  0.25007100  0.71055600  0.25007100  1.0
  O  O13  1  0.25842600  0.25842600  0.25842600  1.0

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