LiCu4(PO4)3

High-Entropy Materials HEA

MP-ID: mp-759742 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

LiCu4(PO4)3

MP-ID

mp-759742

Elements

Sites

Density

3.8021

g/cm³

Volume

476.95

Å³

Cell a

8.3111

Cell b

8.3111

Cell c

9.9463

α Angle

90.00

β Angle

90.00

γ Angle

136.03

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.48	7.7069	96.2	(1,-1,0)
14.54	6.0921	5.7	(1,-1,1)
15.36	5.7697	83.1	(1,0,0)
17.77	4.9908	1.2	(1,0,1)
21.26	4.1787	1.1	(1,-1,2)
22.44	3.9618	3.1	(2,-1,0)
23.08	3.8534	7.9	(2,-2,0)
23.62	3.7670	1.8	(1,0,2)
24.18	3.6806	4.8	(2,-1,1)
24.78	3.5932	25.4	(2,-2,1)
28.69	3.1111	8.9	(1,1,0)
28.81	3.0987	2.2	(2,-1,2)
29.32	3.0460	42.0	(2,-2,2)
29.33	3.0456	100.0	(1,-1,3)
31.00	2.8849	2.5	(2,0,0)
31.11	2.8746	2.5	(1,0,3)
32.31	2.7707	30.7	(2,0,1)
32.41	2.7623	13.8	(3,-2,0)
33.67	2.6616	5.1	(3,-2,1)
33.99	2.6375	57.2	(1,1,2)
34.93	2.5690	3.4	(3,-3,0)
35.30	2.5426	10.5	(2,-1,3)
35.73	2.5132	9.9	(2,-2,3)
35.99	2.4954	33.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.92653

eV/atom

Energy/atom

-6.62292

eV/atom

Energy above Hull

0.0693

eV/atom

Uncorrected Energy

-6.2107

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016770

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)

aaabyzch aaadzxym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759742

Reference Citation

The crystal structure and related material properties of LiCu4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-759742, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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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   8.31112458
_cell_length_b   8.31112458
_cell_length_c   9.94626500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.03495950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu4(PO4)3
_chemical_formula_sum   'Li2 Cu8 P6 O24'
_cell_volume   476.95379938
_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  0.01326400  0.98673600  0.25565000  1.0
  Li  Li1  1  0.98673600  0.01326400  0.75565000  1.0
  Cu  Cu2  1  0.61934700  0.38065300  0.43619200  1.0
  Cu  Cu3  1  0.05550400  0.45115500  0.25146500  1.0
  Cu  Cu4  1  0.54884500  0.94449600  0.25146500  1.0
  Cu  Cu5  1  0.63056000  0.36944000  0.05276700  1.0
  Cu  Cu6  1  0.38065300  0.61934700  0.93619200  1.0
  Cu  Cu7  1  0.45115500  0.05550400  0.75146500  1.0
  Cu  Cu8  1  0.94449600  0.54884500  0.75146500  1.0
  Cu  Cu9  1  0.36944000  0.63056000  0.55276700  1.0
  P  P10  1  0.18319200  0.81680800  0.46653200  1.0
  P  P11  1  0.47983900  0.52016100  0.20582200  1.0
  P  P12  1  0.18484100  0.81515900  0.03377800  1.0
  P  P13  1  0.81680800  0.18319200  0.96653200  1.0
  P  P14  1  0.52016100  0.47983900  0.70582200  1.0
  P  P15  1  0.81515900  0.18484100  0.53377800  1.0
  O  O16  1  0.32698300  0.06381700  0.42409800  1.0
  O  O17  1  0.93618300  0.67301700  0.42409800  1.0
  O  O18  1  0.27674900  0.72325100  0.39205000  1.0
  O  O19  1  0.78668600  0.21331400  0.38084400  1.0
  O  O20  1  0.22801300  0.35272900  0.25820400  1.0
  O  O21  1  0.57853000  0.42147000  0.24377300  1.0
  O  O22  1  0.64727100  0.77198700  0.25820400  1.0
  O  O23  1  0.79162900  0.20837100  0.12032500  1.0
  O  O24  1  0.27375500  0.72624500  0.11718100  1.0
  O  O25  1  0.32658800  0.06478000  0.06927800  1.0
  O  O26  1  0.93522000  0.67341200  0.06927800  1.0
  O  O27  1  0.48596000  0.51404000  0.04876600  1.0
  O  O28  1  0.06381700  0.32698300  0.92409800  1.0
  O  O29  1  0.67301700  0.93618300  0.92409800  1.0
  O  O30  1  0.72325100  0.27674900  0.89205000  1.0
  O  O31  1  0.21331400  0.78668600  0.88084400  1.0
  O  O32  1  0.42147000  0.57853000  0.74377300  1.0
  O  O33  1  0.35272900  0.22801300  0.75820400  1.0
  O  O34  1  0.77198700  0.64727100  0.75820400  1.0
  O  O35  1  0.20837100  0.79162900  0.62032500  1.0
  O  O36  1  0.72624500  0.27375600  0.61718100  1.0
  O  O37  1  0.67341200  0.93522000  0.56927800  1.0
  O  O38  1  0.06478000  0.32658800  0.56927800  1.0
  O  O39  1  0.51404000  0.48596000  0.54876600  1.0

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