LiCu4(PO4)3

High-Entropy Materials HEA

MP-ID: mp-761193 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

LiCu4(PO4)3

MP-ID

mp-761193

Elements

Sites

Density

4.2805

g/cm³

Volume

423.65

Å³

Cell a

8.6551

Cell b

8.6551

Cell c

6.3873

α Angle

71.36

β Angle

108.64

γ Angle

87.30

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
10.94	8.0874	49.4	(1,0,0)
14.14	6.2624	28.2	(1,1,0)
16.74	5.2957	4.5	(1,-1,0)
21.15	4.1997	11.9	(1,1,1)
22.04	4.0333	1.6	(2,0,-1)
22.12	4.0185	19.9	(1,0,1)
22.90	3.8841	11.9	(2,1,0)
26.23	3.3980	49.4	(2,-1,0)
28.03	3.1833	3.7	(1,-1,-2)
29.52	3.0262	16.8	(1,0,-2)
30.03	2.9758	9.5	(2,1,1)
30.81	2.9019	39.7	(2,-1,-2)
31.30	2.8574	4.2	(3,0,-1)
31.53	2.8377	26.7	(2,0,-2)
31.61	2.8308	6.8	(0,0,2)
32.68	2.7401	21.8	(2,2,1)
33.23	2.6962	1.6	(3,-1,-1)
33.23	2.6958	1.6	(3,0,0)
33.24	2.6953	100.0	(3,1,0)
33.28	2.6922	4.6	(3,1,-1)
33.85	2.6478	37.7	(2,-2,0)
34.01	2.6362	6.7	(2,-2,-2)
34.78	2.5795	17.7	(1,1,2)
35.94	2.4985	31.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.90934

eV/atom

Energy/atom

-6.60572

eV/atom

Energy above Hull

0.0865

eV/atom

Uncorrected Energy

-6.1935

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

0.7380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015370

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)

aaadrpne aaadzpuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761193

Reference Citation

The crystal structure and related material properties of LiCu4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-761193, 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   8.65512423
_cell_length_b   8.65512423
_cell_length_c   6.38726496
_cell_angle_alpha   71.36375963
_cell_angle_beta   108.63624037
_cell_angle_gamma   87.30430278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu4(PO4)3
_chemical_formula_sum   'Li2 Cu8 P6 O24'
_cell_volume   423.64774130
_cell_formula_units_Z   2
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  0.02366400  0.02407500  0.74923500  1.0
  Li  Li1  1  0.97592500  0.97633600  0.24923500  1.0
  Cu  Cu2  1  0.06162100  0.62193300  0.63823200  1.0
  Cu  Cu3  1  0.37806700  0.93837900  0.13823200  1.0
  Cu  Cu4  1  0.75050000  0.75016000  0.75266500  1.0
  Cu  Cu5  1  0.49857500  0.50450200  0.50502600  1.0
  Cu  Cu6  1  0.24984000  0.24950000  0.25266500  1.0
  Cu  Cu7  1  0.49549800  0.50142500  0.00502600  1.0
  Cu  Cu8  1  0.62082400  0.06567600  0.85862500  1.0
  Cu  Cu9  1  0.93432400  0.37917600  0.35862500  1.0
  P  P10  1  0.33639200  0.87315500  0.63931900  1.0
  P  P11  1  0.12684500  0.66360800  0.13931900  1.0
  P  P12  1  0.29489100  0.29750900  0.75121400  1.0
  P  P13  1  0.70249100  0.70510900  0.25121400  1.0
  P  P14  1  0.87182900  0.33857000  0.86144900  1.0
  P  P15  1  0.66143000  0.12817100  0.36144900  1.0
  O  O16  1  0.39581800  0.96187700  0.82055400  1.0
  O  O17  1  0.15505400  0.84667900  0.60546400  1.0
  O  O18  1  0.03812300  0.60418200  0.32055400  1.0
  O  O19  1  0.15332100  0.84494600  0.10546400  1.0
  O  O20  1  0.66287900  0.00326500  0.60000800  1.0
  O  O21  1  0.46124800  0.71130400  0.72002000  1.0
  O  O22  1  0.27878600  0.47278500  0.77577800  1.0
  O  O23  1  0.99673500  0.33712100  0.10000800  1.0
  O  O24  1  0.26622400  0.17979100  0.97269300  1.0
  O  O25  1  0.17960000  0.26748500  0.52977300  1.0
  O  O26  1  0.28869600  0.53875200  0.22002000  1.0
  O  O27  1  0.52721500  0.72121400  0.27577800  1.0
  O  O28  1  0.47091800  0.28586800  0.72930800  1.0
  O  O29  1  0.71274200  0.46594900  0.78462500  1.0
  O  O30  1  0.82020900  0.73377600  0.47269300  1.0
  O  O31  1  0.73251500  0.82040000  0.02977300  1.0
  O  O32  1  0.00374800  0.66331100  0.90092200  1.0
  O  O33  1  0.71413200  0.52908200  0.22930800  1.0
  O  O34  1  0.53405100  0.28725800  0.28462500  1.0
  O  O35  1  0.33668900  0.99625200  0.40092200  1.0
  O  O36  1  0.84237700  0.15796100  0.89560100  1.0
  O  O37  1  0.95919500  0.39496800  0.67871100  1.0
  O  O38  1  0.84203900  0.15762300  0.39560100  1.0
  O  O39  1  0.60503200  0.04080500  0.17871100  1.0

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