Li4Cu3Sb(PO4)4

High-Entropy Materials HEA

MP-ID: mp-762224 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Cu3Sb(PO4)4

MP-ID

mp-762224

Elements

Sites

Density

3.8463

g/cm³

Volume

310.86

Å³

Cell a

6.3265

Cell b

4.7888

Cell c

10.2654

α Angle

88.25

β Angle

90.00

γ Angle

90.00

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
8.62	10.2606	7.0	(0,0,1)
14.00	6.3265	6.3	(1,0,0)
16.46	5.3852	7.6	(1,0,1)
17.28	5.1303	60.0	(0,0,2)
18.54	4.7866	2.8	(0,1,0)
20.23	4.3893	40.4	(0,1,1)
20.71	4.2880	33.0	(0,1,-1)
22.31	3.9848	6.4	(1,0,2)
23.30	3.8172	5.0	(1,1,0)
24.69	3.6064	72.3	(1,1,1)
25.05	3.5543	19.0	(0,1,2)
25.09	3.5495	78.8	(1,1,-1)
25.84	3.4478	2.3	(0,1,-2)
26.05	3.4202	1.3	(0,0,3)
28.21	3.1633	100.0	(2,0,0)
28.81	3.0987	12.0	(1,1,2)
29.51	3.0274	16.7	(1,1,-2)
29.55	3.0229	1.6	(2,0,1)
29.69	3.0087	4.4	(1,0,3)
31.69	2.8238	23.7	(0,1,3)
32.64	2.7435	17.8	(0,1,-3)
33.27	2.6926	12.8	(2,0,2)
33.97	2.6390	1.8	(2,1,0)
34.79	2.5786	62.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.22563

eV/atom

Energy/atom

-6.68604

eV/atom

Energy above Hull

0.0722

eV/atom

Uncorrected Energy

-6.2935

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.6226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006430

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

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.2867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.043%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9254

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.423

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzddh aaadyxxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762224

Reference Citation

The crystal structure and related material properties of Li4Cu3Sb(PO4)4 were obtained from the Materials Project database (MP-ID: mp-762224, 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_Li4Cu3Sb(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32651800
_cell_length_b   4.78880700
_cell_length_c   10.26536250
_cell_angle_alpha   88.25372406
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Sb(PO4)4
_chemical_formula_sum   'Li4 Cu3 Sb1 P4 O16'
_cell_volume   310.85984640
_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  0.25651900  0.00311100  0.01846500  1.0
  Li  Li1  1  0.74348100  0.00311100  0.01846500  1.0
  Li  Li2  1  0.74438500  0.49732000  0.48378500  1.0
  Li  Li3  1  0.25561500  0.49732000  0.48378500  1.0
  Cu  Cu4  1  0.50000000  0.95228200  0.28218100  1.0
  Cu  Cu5  1  0.50000000  0.54968800  0.78771900  1.0
  Cu  Cu6  1  0.00000000  0.44014700  0.21447900  1.0
  Sb  Sb7  1  0.00000000  0.02633600  0.71483600  1.0
  P  P8  1  0.00000000  0.90796600  0.39537800  1.0
  P  P9  1  0.00000000  0.58201900  0.92071100  1.0
  P  P10  1  0.50000000  0.42369700  0.09788100  1.0
  P  P11  1  0.50000000  0.08828300  0.58407900  1.0
  O  O12  1  0.00000000  0.77731800  0.54204700  1.0
  O  O13  1  0.19981000  0.78101400  0.33352100  1.0
  O  O14  1  0.80019000  0.78101400  0.33352100  1.0
  O  O15  1  0.50000000  0.76751100  0.60282500  1.0
  O  O16  1  0.50000000  0.74698800  0.10153800  1.0
  O  O17  1  0.19381900  0.71360800  0.84171200  1.0
  O  O18  1  0.80618100  0.71360800  0.84171200  1.0
  O  O19  1  0.00000000  0.70727600  0.05711800  1.0
  O  O20  1  0.50000000  0.31450200  0.95445100  1.0
  O  O21  1  0.69858600  0.28920500  0.16515800  1.0
  O  O22  1  0.30141400  0.28920500  0.16515800  1.0
  O  O23  1  0.00000000  0.26250100  0.92453600  1.0
  O  O24  1  0.00000000  0.23072700  0.39668400  1.0
  O  O25  1  0.69567300  0.22904300  0.64898900  1.0
  O  O26  1  0.30432700  0.22904300  0.64898900  1.0
  O  O27  1  0.50000000  0.19615800  0.44027600  1.0

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