LiCu4(PO4)3

High-Entropy Materials HEA

MP-ID: mp-673145 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiCu4(PO4)3

MP-ID

mp-673145

Elements

Sites

Density

3.8387

g/cm³

Volume

472.41

Å³

Cell a

7.3997

Cell b

7.7710

Cell c

9.5572

α Angle

109.53

β Angle

111.71

γ Angle

92.46

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.76	8.2229	23.3	(0,0,1)
12.31	7.1899	44.2	(0,1,0)
12.94	6.8408	48.7	(0,1,-1)
13.12	6.7492	3.9	(1,0,0)
13.14	6.7367	59.9	(1,0,-1)
16.21	5.4675	24.9	(1,-1,0)
16.93	5.2371	22.0	(1,1,-1)
19.10	4.6475	28.9	(1,-1,-1)
19.22	4.6177	33.4	(0,1,1)
19.68	4.5109	61.8	(1,1,0)
20.14	4.4087	12.8	(1,0,1)
20.19	4.3982	2.1	(1,0,-2)
20.44	4.3449	16.6	(0,1,-2)
20.52	4.3292	1.8	(1,1,-2)
21.61	4.1115	14.7	(0,0,2)
22.96	3.8738	13.5	(0,2,-1)
24.08	3.6964	8.3	(2,0,-1)
24.77	3.5949	1.5	(0,2,0)
25.77	3.4577	8.9	(1,-2,0)
26.05	3.4204	1.9	(0,2,-2)
26.41	3.3746	21.2	(2,0,0)
26.46	3.3683	7.8	(2,0,-2)
26.68	3.3412	3.9	(1,2,-1)
26.68	3.3407	6.6	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-1.94543

eV/atom

Energy/atom

-6.64182

eV/atom

Energy above Hull

0.0504

eV/atom

Uncorrected Energy

-6.2296

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.2916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016940

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)

aaacfdax aaadzqvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673145

Reference Citation

The crystal structure and related material properties of LiCu4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-673145, 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   7.39973000
_cell_length_b   7.77096845
_cell_length_c   9.55720872
_cell_angle_alpha   109.53230157
_cell_angle_beta   111.70946625
_cell_angle_gamma   92.46479835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu4(PO4)3
_chemical_formula_sum   'Li2 Cu8 P6 O24'
_cell_volume   472.40710794
_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  0.36193400  0.14444700  0.37556200  1.0
  Li  Li1  1  0.63806600  0.85555300  0.62443800  1.0
  Cu  Cu2  1  0.98467100  0.20938300  0.54719700  1.0
  Cu  Cu3  1  0.73138100  0.47169300  0.07874200  1.0
  Cu  Cu4  1  0.73372000  0.10495100  0.09937400  1.0
  Cu  Cu5  1  0.26628000  0.89504900  0.90062600  1.0
  Cu  Cu6  1  0.26861900  0.52830700  0.92125800  1.0
  Cu  Cu7  1  0.29490300  0.60737200  0.28470300  1.0
  Cu  Cu8  1  0.01532900  0.79061700  0.45280300  1.0
  Cu  Cu9  1  0.70509700  0.39262800  0.71529700  1.0
  P  P10  1  0.69237800  0.45240100  0.39196300  1.0
  P  P11  1  0.98066200  0.75236300  0.05968800  1.0
  P  P12  1  0.01933800  0.24763700  0.94031200  1.0
  P  P13  1  0.39141600  0.13613700  0.74374400  1.0
  P  P14  1  0.30762200  0.54759900  0.60803700  1.0
  P  P15  1  0.60858400  0.86386200  0.25625600  1.0
  O  O16  1  0.58268400  0.66267100  0.13848000  1.0
  O  O17  1  0.81108400  0.65399400  0.49181400  1.0
  O  O18  1  0.18608500  0.42434600  0.05216600  1.0
  O  O19  1  0.81391500  0.57565400  0.94783400  1.0
  O  O20  1  0.46753100  0.43832900  0.33950200  1.0
  O  O21  1  0.74140500  0.36481900  0.23945500  1.0
  O  O22  1  0.25859500  0.63518100  0.76054500  1.0
  O  O23  1  0.07708800  0.73980300  0.23147100  1.0
  O  O24  1  0.13939200  0.74430400  0.98702900  1.0
  O  O25  1  0.52287500  0.12933400  0.64971000  1.0
  O  O26  1  0.53246900  0.56167100  0.66049800  1.0
  O  O27  1  0.54662300  0.99339800  0.15819800  1.0
  O  O28  1  0.90251800  0.92975800  0.07350500  1.0
  O  O29  1  0.16881800  0.05716800  0.62247500  1.0
  O  O30  1  0.92291200  0.26019700  0.76852900  1.0
  O  O31  1  0.18891600  0.34600600  0.50818600  1.0
  O  O32  1  0.09748200  0.07024200  0.92649500  1.0
  O  O33  1  0.75277800  0.32662500  0.49479900  1.0
  O  O34  1  0.47712500  0.87066600  0.35029000  1.0
  O  O35  1  0.86060800  0.25569600  0.01297100  1.0
  O  O36  1  0.41731600  0.33732900  0.86152000  1.0
  O  O37  1  0.45337700  0.00660200  0.84180200  1.0
  O  O38  1  0.24722200  0.67337500  0.50520100  1.0
  O  O39  1  0.83118200  0.94283200  0.37752500  1.0

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