LiVCuO4

High-Entropy Materials HEA

MP-ID: mp-775214 · Space group: P4_322 (#95)

Materials Project API

Basic Information

Formula

LiVCuO4

MP-ID

mp-775214

Elements

Sites

Density

4.2519

g/cm³

Volume

289.67

Å³

Cell a

6.0952

Cell b

6.0952

Cell c

7.7968

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_322

Point Group

422

Crystal System

Tetragonal

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
14.53	6.0952	32.3	(1,0,0)
18.48	4.8020	10.5	(1,0,1)
20.61	4.3100	2.5	(1,1,0)
23.59	3.7720	31.9	(1,1,1)
27.15	3.2841	21.6	(1,0,2)
29.31	3.0476	37.7	(2,0,0)
30.93	2.8912	66.5	(1,1,2)
31.52	2.8385	4.4	(2,0,1)
32.86	2.7259	8.2	(2,1,0)
34.87	2.5732	100.0	(2,1,1)
37.62	2.3907	58.6	(1,0,3)
40.38	2.2339	2.8	(2,1,2)
40.53	2.2256	4.0	(1,1,3)
41.92	2.1550	4.4	(2,2,0)
46.17	1.9661	8.3	(3,0,1)
46.60	1.9492	1.9	(0,0,4)
48.39	1.8810	6.2	(2,1,3)
48.66	1.8712	8.5	(3,1,1)
49.07	1.8566	1.1	(1,0,4)
53.00	1.7278	29.3	(3,1,2)
55.38	1.6589	1.1	(2,2,3)
55.63	1.6521	35.9	(3,2,1)
56.00	1.6421	12.0	(2,0,4)
57.58	1.6007	7.3	(3,0,3)

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Energy Properties

Formation Energy/atom

-1.90888

eV/atom

Energy/atom

-6.89229

eV/atom

Energy above Hull

0.0947

eV/atom

Uncorrected Energy

-6.2569

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.2792

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8796

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013390

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

4.7234

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9912

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujng aaacyhzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775214

Reference Citation

The crystal structure and related material properties of LiVCuO4 were obtained from the Materials Project database (MP-ID: mp-775214, 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_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09524400
_cell_length_b   6.09524400
_cell_length_c   7.79678400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCuO4
_chemical_formula_sum   'Li4 V4 Cu4 O16'
_cell_volume   289.66611464
_cell_formula_units_Z   4
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  0.50000000  0.73678100  0.00000000  1.0
  Li  Li1  1  0.50000000  0.26321900  0.50000000  1.0
  Li  Li2  1  0.73678100  0.50000000  0.25000000  1.0
  Li  Li3  1  0.26321900  0.50000000  0.75000000  1.0
  V  V4  1  0.71650900  0.00000000  0.25000000  1.0
  V  V5  1  0.00000000  0.71650900  0.00000000  1.0
  V  V6  1  0.00000000  0.28349100  0.50000000  1.0
  V  V7  1  0.28349100  0.00000000  0.75000000  1.0
  Cu  Cu8  1  0.75943900  0.75943900  0.62500000  1.0
  Cu  Cu9  1  0.75943900  0.24056100  0.87500000  1.0
  Cu  Cu10  1  0.24056100  0.75943900  0.37500000  1.0
  Cu  Cu11  1  0.24056100  0.24056100  0.12500000  1.0
  O  O12  1  0.53360300  0.77494400  0.26771400  1.0
  O  O13  1  0.53360300  0.22505600  0.23228600  1.0
  O  O14  1  0.77494400  0.53360300  0.98228600  1.0
  O  O15  1  0.77494400  0.46639700  0.51771400  1.0
  O  O16  1  0.76986400  0.97269000  0.01067100  1.0
  O  O17  1  0.76986400  0.02731000  0.48932900  1.0
  O  O18  1  0.97269000  0.76986400  0.23932900  1.0
  O  O19  1  0.97269000  0.23013600  0.26067100  1.0
  O  O20  1  0.02731000  0.76986400  0.76067100  1.0
  O  O21  1  0.02731000  0.23013600  0.73932900  1.0
  O  O22  1  0.23013600  0.02731000  0.51067100  1.0
  O  O23  1  0.23013600  0.97269000  0.98932900  1.0
  O  O24  1  0.22505600  0.53360300  0.01771400  1.0
  O  O25  1  0.22505600  0.46639700  0.48228600  1.0
  O  O26  1  0.46639700  0.77494400  0.73228600  1.0
  O  O27  1  0.46639700  0.22505600  0.76771400  1.0

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