LiCuSbO4

High-Entropy Materials HEA

MP-ID: mp-775311 · Space group: P4_322 (#95)

Materials Project API

Basic Information

Formula

LiCuSbO4

MP-ID

mp-775311

Elements

Sites

Density

5.3103

g/cm³

Volume

320.51

Å³

Cell a

6.1573

Cell b

6.1573

Cell c

8.4540

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
14.39	6.1573	45.3	(1,0,0)
17.82	4.9771	8.2	(1,0,1)
20.40	4.3539	1.9	(1,1,0)
22.98	3.8707	84.5	(1,1,1)
25.56	3.4849	45.3	(1,0,2)
29.00	3.0787	15.2	(2,0,0)
29.45	3.0328	31.4	(1,1,2)
30.91	2.8928	1.4	(2,0,1)
32.52	2.7536	18.7	(2,1,0)
34.25	2.6182	100.0	(2,1,1)
35.02	2.5624	52.6	(1,0,3)
36.09	2.4886	12.9	(2,0,2)
38.04	2.3657	17.8	(1,1,3)
39.04	2.3073	11.6	(2,1,2)
41.48	2.1769	15.3	(2,2,0)
42.79	2.1135	8.0	(0,0,4)
42.90	2.1082	2.0	(2,2,1)
44.12	2.0524	6.2	(3,0,0)
45.37	1.9990	4.9	(1,0,4)
46.09	1.9695	1.3	(2,1,3)
47.94	1.8974	19.9	(3,1,1)
51.69	1.7685	14.7	(3,1,2)
52.52	1.7424	6.1	(2,0,4)
53.67	1.7077	1.4	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.67189

eV/atom

Energy/atom

-5.94746

eV/atom

Energy above Hull

0.1105

eV/atom

Uncorrected Energy

-5.5549

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

1.3730

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012480

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

0.6749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9415

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.958

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtdkx aaadzfzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775311

Reference Citation

The crystal structure and related material properties of LiCuSbO4 were obtained from the Materials Project database (MP-ID: mp-775311, 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_LiCuSbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15730400
_cell_length_b   6.15730400
_cell_length_c   8.45402400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuSbO4
_chemical_formula_sum   'Li4 Cu4 Sb4 O16'
_cell_volume   320.51227650
_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  0.71132000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.28868000  0.50000000  1.0
  Li  Li2  1  0.71132000  0.50000000  0.25000000  1.0
  Li  Li3  1  0.28868000  0.50000000  0.75000000  1.0
  Cu  Cu4  1  0.74942900  0.74942900  0.62500000  1.0
  Cu  Cu5  1  0.74942900  0.25057100  0.87500000  1.0
  Cu  Cu6  1  0.25057100  0.74942900  0.37500000  1.0
  Cu  Cu7  1  0.25057100  0.25057100  0.12500000  1.0
  Sb  Sb8  1  0.72683100  0.00000000  0.25000000  1.0
  Sb  Sb9  1  0.00000000  0.72683100  0.00000000  1.0
  Sb  Sb10  1  0.00000000  0.27316900  0.50000000  1.0
  Sb  Sb11  1  0.27316900  0.00000000  0.75000000  1.0
  O  O12  1  0.51692000  0.76122700  0.25528800  1.0
  O  O13  1  0.51692000  0.23877300  0.24471200  1.0
  O  O14  1  0.76122700  0.51692000  0.99471200  1.0
  O  O15  1  0.76122700  0.48308000  0.50528800  1.0
  O  O16  1  0.76459900  0.97138100  0.01037900  1.0
  O  O17  1  0.76459900  0.02861900  0.48962100  1.0
  O  O18  1  0.97138100  0.76459900  0.23962100  1.0
  O  O19  1  0.97138100  0.23540100  0.26037900  1.0
  O  O20  1  0.02861900  0.76459900  0.76037900  1.0
  O  O21  1  0.02861900  0.23540100  0.73962100  1.0
  O  O22  1  0.23540100  0.02861900  0.51037900  1.0
  O  O23  1  0.23540100  0.97138100  0.98962100  1.0
  O  O24  1  0.23877300  0.51692000  0.00528800  1.0
  O  O25  1  0.23877300  0.48308000  0.49471200  1.0
  O  O26  1  0.48308000  0.76122700  0.74471200  1.0
  O  O27  1  0.48308000  0.23877300  0.75528800  1.0

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