LiCu4(PO4)3

High-Entropy Materials HEA

MP-ID: mp-762116 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiCu4(PO4)3

MP-ID

mp-762116

Elements

Sites

Density

4.2561

g/cm³

Volume

852.16

Å³

Cell a

6.4029

Cell b

8.9333

Cell c

14.8981

α Angle

89.89

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
5.93	14.8981	5.0	(0,0,1)
9.90	8.9333	18.4	(0,1,0)
11.54	7.6678	1.4	(0,1,1)
11.56	7.6552	1.2	(0,1,-1)
11.88	7.4490	1.1	(0,0,2)
13.83	6.4029	3.6	(1,0,0)
15.06	5.8827	2.3	(1,0,1)
15.47	5.7263	1.7	(0,1,2)
17.04	5.2042	16.9	(1,1,0)
17.86	4.9660	2.6	(0,0,3)
18.05	4.9148	1.5	(1,1,1)
18.06	4.9114	2.2	(1,1,-1)
18.27	4.8557	1.5	(1,0,2)
19.88	4.4666	26.7	(0,2,0)
20.45	4.3439	23.7	(0,1,3)
20.48	4.3370	34.2	(0,1,-3)
20.81	4.2684	1.2	(1,1,2)
20.83	4.2640	1.7	(1,1,-2)
22.66	3.9241	12.9	(1,0,3)
23.24	3.8276	1.0	(0,2,-2)
24.30	3.6634	3.4	(1,2,0)
24.77	3.5947	20.7	(1,1,3)
24.80	3.5908	9.6	(1,1,-3)
26.82	3.3241	12.4	(0,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.92731

eV/atom

Energy/atom

-6.62369

eV/atom

Energy above Hull

0.0686

eV/atom

Uncorrected Energy

-6.2115

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

2.3268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018780

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)

aaacesqj aaaedyyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762116

Reference Citation

The crystal structure and related material properties of LiCu4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-762116, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiCu4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40294500
_cell_length_b   8.93328800
_cell_length_c   14.89811217
_cell_angle_alpha   89.89261250
_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   852.16086126
_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  0.16058100  0.48360600  1.0
  Li  Li1  1  0.50000000  0.33896000  0.32061000  1.0
  Li  Li2  1  0.50000000  0.33338000  0.98711700  1.0
  Li  Li3  1  0.00000000  0.64339500  0.01604800  1.0
  Cu  Cu4  1  0.75092500  0.01797500  0.66391400  1.0
  Cu  Cu5  1  0.24204300  0.00816700  0.00220200  1.0
  Cu  Cu6  1  0.24382200  0.00332600  0.33133800  1.0
  Cu  Cu7  1  0.24907500  0.01797500  0.66391400  1.0
  Cu  Cu8  1  0.75795700  0.00816700  0.00220200  1.0
  Cu  Cu9  1  0.75617800  0.00332600  0.33133800  1.0
  Cu  Cu10  1  0.24355200  0.49131100  0.16433000  1.0
  Cu  Cu11  1  0.24473500  0.48103100  0.82955400  1.0
  Cu  Cu12  1  0.75644800  0.49131100  0.16433000  1.0
  Cu  Cu13  1  0.75526500  0.48103100  0.82955400  1.0
  Cu  Cu14  1  0.24492100  0.49015000  0.49321600  1.0
  Cu  Cu15  1  0.75507900  0.49015000  0.49321600  1.0
  Cu  Cu16  1  0.00000000  0.64061000  0.68181200  1.0
  Cu  Cu17  1  0.50000000  0.86287800  0.85413100  1.0
  Cu  Cu18  1  0.50000000  0.85094000  0.18544800  1.0
  Cu  Cu19  1  0.50000000  0.85938300  0.51717200  1.0
  P  P20  1  0.50000000  0.18001100  0.15250800  1.0
  P  P21  1  0.50000000  0.17764000  0.48556500  1.0
  P  P22  1  0.50000000  0.17949400  0.81641000  1.0
  P  P23  1  0.00000000  0.31915700  0.31814900  1.0
  P  P24  1  0.00000000  0.32680700  0.64782000  1.0
  P  P25  1  0.00000000  0.31707000  0.98711600  1.0
  P  P26  1  0.50000000  0.68350400  0.35384000  1.0
  P  P27  1  0.50000000  0.68462200  0.68229500  1.0
  P  P28  1  0.50000000  0.68526700  0.01744200  1.0
  P  P29  1  0.00000000  0.81278400  0.17515900  1.0
  P  P30  1  0.00000000  0.81204500  0.84696000  1.0
  P  P31  1  0.00000000  0.81884900  0.51047500  1.0
  O  O32  1  0.29989500  0.12192900  0.10825900  1.0
  O  O33  1  0.29881300  0.12056900  0.77316000  1.0
  O  O34  1  0.29837600  0.11772300  0.44076100  1.0
  O  O35  1  0.70118700  0.12056900  0.77316000  1.0
  O  O36  1  0.70162400  0.11772300  0.44076100  1.0
  O  O37  1  0.70010500  0.12192900  0.10825900  1.0
  O  O38  1  0.50000000  0.13994100  0.25386500  1.0
  O  O39  1  0.50000000  0.12603500  0.58414300  1.0
  O  O40  1  0.50000000  0.13076700  0.91728300  1.0
  O  O41  1  0.00000000  0.14189700  0.97416000  1.0
  O  O42  1  0.00000000  0.14202500  0.30660800  1.0
  O  O43  1  0.00000000  0.14919400  0.63275800  1.0
  O  O44  1  0.50000000  0.35828500  0.13676000  1.0
  O  O45  1  0.50000000  0.35222600  0.46591600  1.0
  O  O46  1  0.50000000  0.35664800  0.80940400  1.0
  O  O47  1  0.00000000  0.37196000  0.08452600  1.0
  O  O48  1  0.00000000  0.35592000  0.41964300  1.0
  O  O49  1  0.00000000  0.37770200  0.74651400  1.0
  O  O50  1  0.20208300  0.37930900  0.27482600  1.0
  O  O51  1  0.20035400  0.38246900  0.60183800  1.0
  O  O52  1  0.20196000  0.37648300  0.94172000  1.0
  O  O53  1  0.79964600  0.38246900  0.60183800  1.0
  O  O54  1  0.79804000  0.37648300  0.94172000  1.0
  O  O55  1  0.79791700  0.37930900  0.27482600  1.0
  O  O56  1  0.30169200  0.61602900  0.05773400  1.0
  O  O57  1  0.30068700  0.61938200  0.39451700  1.0
  O  O58  1  0.69830800  0.61602900  0.05773400  1.0
  O  O59  1  0.69931300  0.61938200  0.39451700  1.0
  O  O60  1  0.30146900  0.61376500  0.72428900  1.0
  O  O61  1  0.69853100  0.61376500  0.72428900  1.0
  O  O62  1  0.50000000  0.65972000  0.24995200  1.0
  O  O63  1  0.50000000  0.66522600  0.91409300  1.0
  O  O64  1  0.50000000  0.66344300  0.57971100  1.0
  O  O65  1  0.00000000  0.63843200  0.19000700  1.0
  O  O66  1  0.00000000  0.63932600  0.86957000  1.0
  O  O67  1  0.00000000  0.64523900  0.53426400  1.0
  O  O68  1  0.50000000  0.85751700  0.70699800  1.0
  O  O69  1  0.50000000  0.86142600  0.03936400  1.0
  O  O70  1  0.50000000  0.86206700  0.37114800  1.0
  O  O71  1  0.00000000  0.86244800  0.41243300  1.0
  O  O72  1  0.00000000  0.85040900  0.07447100  1.0
  O  O73  1  0.00000000  0.83684500  0.74403300  1.0
  O  O74  1  0.80138200  0.87915300  0.22158200  1.0
  O  O75  1  0.80311800  0.88387900  0.89027400  1.0
  O  O76  1  0.19861800  0.87915300  0.22158200  1.0
  O  O77  1  0.19688200  0.88387900  0.89027400  1.0
  O  O78  1  0.80223300  0.88467300  0.55928600  1.0
  O  O79  1  0.19776700  0.88467300  0.55928600  1.0

Get direct link