LiCu4(PO4)3

High-Entropy Materials HEA

MP-ID: mp-762274 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

LiCu4(PO4)3

MP-ID

mp-762274

Elements

Sites

Density

3.7948

g/cm³

Volume

955.74

Å³

Cell a

6.2096

Cell b

9.6404

Cell c

15.9656

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

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
10.72	8.2526	4.8	(0,1,1)
11.08	7.9828	100.0	(0,0,2)
14.41	6.1485	22.4	(0,1,2)
15.31	5.7872	83.6	(1,0,1)
17.88	4.9618	1.1	(1,1,1)
19.05	4.6591	2.7	(0,1,3)
20.33	4.3691	1.5	(1,1,2)
22.00	4.0409	5.1	(1,0,3)
22.27	3.9914	4.1	(0,0,4)
24.03	3.7038	3.9	(1,2,1)
24.13	3.6878	20.5	(0,1,4)
24.92	3.5726	7.3	(0,2,3)
28.14	3.1708	8.5	(1,1,4)
28.33	3.1503	4.4	(0,3,1)
28.75	3.1048	8.1	(2,0,0)
28.83	3.0967	6.6	(1,2,3)
29.05	3.0742	27.1	(0,2,4)
29.47	3.0312	11.5	(0,1,5)
29.98	2.9810	59.8	(0,3,2)
30.77	2.9059	2.2	(2,1,1)
30.90	2.8936	5.3	(2,0,2)
31.51	2.8397	6.3	(1,0,5)
32.30	2.7715	15.4	(2,1,2)
32.50	2.7551	1.7	(1,2,4)

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Energy Properties

Formation Energy/atom

-1.90331

eV/atom

Energy/atom

-6.59969

eV/atom

Energy above Hull

0.0926

eV/atom

Uncorrected Energy

-6.1875

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

2.5711

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.6592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7929

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.023

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacespa aaaedutc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762274

Reference Citation

The crystal structure and related material properties of LiCu4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-762274, 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_LiCu4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20955200
_cell_length_b   9.64043600
_cell_length_c   15.96557300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu4(PO4)3
_chemical_formula_sum   'Li4 Cu16 P12 O48'
_cell_volume   955.74372209
_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  0.00000000  0.27720100  0.46968800  1.0
  Li  Li1  1  0.00000000  0.72279900  0.53031200  1.0
  Li  Li2  1  0.50000000  0.77720100  0.03031200  1.0
  Li  Li3  1  0.50000000  0.22279900  0.96968800  1.0
  Cu  Cu4  1  0.00000000  0.53997200  0.09554300  1.0
  Cu  Cu5  1  0.00000000  0.97235600  0.15113200  1.0
  Cu  Cu6  1  0.00000000  0.02764400  0.84886800  1.0
  Cu  Cu7  1  0.00000000  0.46002800  0.90445700  1.0
  Cu  Cu8  1  0.75093300  0.74908100  0.30389800  1.0
  Cu  Cu9  1  0.75093300  0.25091900  0.69610200  1.0
  Cu  Cu10  1  0.74906700  0.24908100  0.19610200  1.0
  Cu  Cu11  1  0.74906700  0.75091900  0.80389800  1.0
  Cu  Cu12  1  0.50000000  0.96002800  0.59554300  1.0
  Cu  Cu13  1  0.50000000  0.03997200  0.40445700  1.0
  Cu  Cu14  1  0.50000000  0.52764400  0.65113200  1.0
  Cu  Cu15  1  0.50000000  0.47235600  0.34886800  1.0
  Cu  Cu16  1  0.25093300  0.75091900  0.80389800  1.0
  Cu  Cu17  1  0.25093300  0.24908100  0.19610200  1.0
  Cu  Cu18  1  0.24906700  0.74908100  0.30389800  1.0
  Cu  Cu19  1  0.24906700  0.25091900  0.69610200  1.0
  P  P20  1  0.00000000  0.20932400  0.02872700  1.0
  P  P21  1  0.00000000  0.04557100  0.33990100  1.0
  P  P22  1  0.00000000  0.45982100  0.28429500  1.0
  P  P23  1  0.00000000  0.54017900  0.71570500  1.0
  P  P24  1  0.00000000  0.95442900  0.66009900  1.0
  P  P25  1  0.00000000  0.79067600  0.97127300  1.0
  P  P26  1  0.50000000  0.95982100  0.21570500  1.0
  P  P27  1  0.50000000  0.29067600  0.52872700  1.0
  P  P28  1  0.50000000  0.54557100  0.16009900  1.0
  P  P29  1  0.50000000  0.70932400  0.47127300  1.0
  P  P30  1  0.50000000  0.04017900  0.78429500  1.0
  P  P31  1  0.50000000  0.45442900  0.83990100  1.0
  O  O32  1  0.00000000  0.36918200  0.01366800  1.0
  O  O33  1  0.00000000  0.10878600  0.24553200  1.0
  O  O34  1  0.00000000  0.39431200  0.19078200  1.0
  O  O35  1  0.00000000  0.86206600  0.05502700  1.0
  O  O36  1  0.00000000  0.62066700  0.27455400  1.0
  O  O37  1  0.00000000  0.11530700  0.67057900  1.0
  O  O38  1  0.00000000  0.88469300  0.32942100  1.0
  O  O39  1  0.00000000  0.37933300  0.72544600  1.0
  O  O40  1  0.00000000  0.13793400  0.94497300  1.0
  O  O41  1  0.00000000  0.60568800  0.80921800  1.0
  O  O42  1  0.00000000  0.89121400  0.75446800  1.0
  O  O43  1  0.00000000  0.63081800  0.98633200  1.0
  O  O44  1  0.79260100  0.17028300  0.07860900  1.0
  O  O45  1  0.79260100  0.82971700  0.92139100  1.0
  O  O46  1  0.80146500  0.09899200  0.38641100  1.0
  O  O47  1  0.80146500  0.90100800  0.61358900  1.0
  O  O48  1  0.79737000  0.40130100  0.32544700  1.0
  O  O49  1  0.79737000  0.59869900  0.67455300  1.0
  O  O50  1  0.70263000  0.90130100  0.17455300  1.0
  O  O51  1  0.70263000  0.09869900  0.82544700  1.0
  O  O52  1  0.69853500  0.40100800  0.88641100  1.0
  O  O53  1  0.69853500  0.59899200  0.11358900  1.0
  O  O54  1  0.70739900  0.32971700  0.57860900  1.0
  O  O55  1  0.70739900  0.67028300  0.42139100  1.0
  O  O56  1  0.50000000  0.38469300  0.17057900  1.0
  O  O57  1  0.50000000  0.36206600  0.44497300  1.0
  O  O58  1  0.50000000  0.13081800  0.51366800  1.0
  O  O59  1  0.50000000  0.12066700  0.22544600  1.0
  O  O60  1  0.50000000  0.63793400  0.55502700  1.0
  O  O61  1  0.50000000  0.86918200  0.48633200  1.0
  O  O62  1  0.50000000  0.10568800  0.69078200  1.0
  O  O63  1  0.50000000  0.60878600  0.25446800  1.0
  O  O64  1  0.50000000  0.89431200  0.30921800  1.0
  O  O65  1  0.50000000  0.87933300  0.77455400  1.0
  O  O66  1  0.50000000  0.61530700  0.82942100  1.0
  O  O67  1  0.50000000  0.39121400  0.74553200  1.0
  O  O68  1  0.29260100  0.67028300  0.42139100  1.0
  O  O69  1  0.29260100  0.32971700  0.57860900  1.0
  O  O70  1  0.30146500  0.59899200  0.11358900  1.0
  O  O71  1  0.30146500  0.40100800  0.88641100  1.0
  O  O72  1  0.29737000  0.90130100  0.17455300  1.0
  O  O73  1  0.29737000  0.09869900  0.82544700  1.0
  O  O74  1  0.20263000  0.40130100  0.32544700  1.0
  O  O75  1  0.20263000  0.59869900  0.67455300  1.0
  O  O76  1  0.19853500  0.09899200  0.38641100  1.0
  O  O77  1  0.19853500  0.90100800  0.61358900  1.0
  O  O78  1  0.20739900  0.17028300  0.07860900  1.0
  O  O79  1  0.20739900  0.82971700  0.92139100  1.0

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