LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-758886 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-758886

Elements

Sites

Density

2.9178

g/cm³

Volume

1,129.98

Å³

Cell a

10.8109

Cell b

10.8109

Cell c

11.1639

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_422

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Hexagonal P

Stability

Packing Fraction

0.7400

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
18.96	4.6812	13.8	(2,0,-2,0)
20.57	4.3171	4.1	(2,0,-2,1)
23.91	3.7213	2.0	(0,0,0,3)
24.82	3.5869	100.0	(2,0,-2,2)
33.15	2.7027	5.1	(4,-2,-2,0)
34.13	2.6268	3.0	(4,-2,-2,1)
35.49	2.5292	1.4	(4,-1,-3,1)
36.95	2.4326	4.4	(4,-2,-2,2)
37.52	2.3973	8.1	(2,0,-2,4)
38.46	2.3406	12.1	(4,0,-4,0)
41.85	2.1585	1.3	(4,0,-4,2)
42.88	2.1092	1.5	(5,-2,-3,1)
44.98	2.0153	1.9	(2,0,-2,5)
45.80	1.9813	4.4	(4,0,-4,3)
46.79	1.9416	17.0	(4,-2,-2,4)
48.95	1.8607	1.4	(0,0,0,6)
52.35	1.7475	3.4	(6,-2,-4,1)
53.21	1.7214	1.6	(4,-2,-2,5)
54.40	1.6866	12.8	(6,-2,-4,2)
61.73	1.5028	2.5	(6,0,-6,2)
62.11	1.4944	6.8	(6,-2,-4,4)
63.92	1.4565	3.4	(4,-4,0,6)
63.92	1.4565	6.7	(4,0,-4,6)
68.95	1.3620	1.2	(6,-6,0,4)

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Energy Properties

Formation Energy/atom

-2.12404

eV/atom

Energy/atom

-6.58339

eV/atom

Energy above Hull

0.1114

eV/atom

Uncorrected Energy

-6.1908

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.0327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.3193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9295

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyyur aaaebgqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758886

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-758886, 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_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81087218
_cell_length_b   10.81087218
_cell_length_c   11.16393600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li12 Cu12 P12 O48'
_cell_volume   1129.97654872
_cell_formula_units_Z   12
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  0.50000000  0.01426900  1.0
  Li  Li1  1  0.00000000  0.50000000  0.65239800  1.0
  Li  Li2  1  0.00000000  0.50000000  0.33333300  1.0
  Li  Li3  1  0.00000000  0.00000000  0.16666700  1.0
  Li  Li4  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li5  1  0.00000000  0.00000000  0.83333300  1.0
  Li  Li6  1  0.50000000  0.50000000  0.34760200  1.0
  Li  Li7  1  0.50000000  0.50000000  0.66666700  1.0
  Li  Li8  1  0.50000000  0.50000000  0.98573100  1.0
  Li  Li9  1  0.50000000  0.00000000  0.31906500  1.0
  Li  Li10  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li11  1  0.50000000  0.00000000  0.68093500  1.0
  Cu  Cu12  1  0.00000000  0.76517200  0.33333300  1.0
  Cu  Cu13  1  0.24668600  0.75331400  0.66666700  1.0
  Cu  Cu14  1  0.00000000  0.23482800  0.33333300  1.0
  Cu  Cu15  1  0.24668600  0.49337200  0.00000000  1.0
  Cu  Cu16  1  0.23482800  0.23482800  0.66666700  1.0
  Cu  Cu17  1  0.50662800  0.75331400  0.33333300  1.0
  Cu  Cu18  1  0.23482800  0.00000000  0.00000000  1.0
  Cu  Cu19  1  0.49337200  0.24668600  0.33333300  1.0
  Cu  Cu20  1  0.76517200  0.76517200  0.66666700  1.0
  Cu  Cu21  1  0.75331400  0.50662800  0.00000000  1.0
  Cu  Cu22  1  0.75331400  0.24668600  0.66666700  1.0
  Cu  Cu23  1  0.76517200  0.00000000  0.00000000  1.0
  P  P24  1  0.00000000  0.74081000  0.83333300  1.0
  P  P25  1  0.00000000  0.25919000  0.83333300  1.0
  P  P26  1  0.25013900  0.74986100  0.16666700  1.0
  P  P27  1  0.25013900  0.50027800  0.50000000  1.0
  P  P28  1  0.49972200  0.74986100  0.83333300  1.0
  P  P29  1  0.25919000  0.25919000  0.16666700  1.0
  P  P30  1  0.25919000  0.00000000  0.50000000  1.0
  P  P31  1  0.74081000  0.74081000  0.16666700  1.0
  P  P32  1  0.50027800  0.25013900  0.83333300  1.0
  P  P33  1  0.74986100  0.49972200  0.50000000  1.0
  P  P34  1  0.74986100  0.25013900  0.16666700  1.0
  P  P35  1  0.74081000  0.00000000  0.50000000  1.0
  O  O36  1  0.10549000  0.88178100  0.46318200  1.0
  O  O37  1  0.11821900  0.89451000  0.87015100  1.0
  O  O38  1  0.04964500  0.68188500  0.72950100  1.0
  O  O39  1  0.12160800  0.70524900  0.25086900  1.0
  O  O40  1  0.29475100  0.87839200  0.08246400  1.0
  O  O41  1  0.31811500  0.95035500  0.60383200  1.0
  O  O42  1  0.19757300  0.58677200  0.57461900  1.0
  O  O43  1  0.04964500  0.36776100  0.93716600  1.0
  O  O44  1  0.19757300  0.61080100  0.09204800  1.0
  O  O45  1  0.12160800  0.41635900  0.41579700  1.0
  O  O46  1  0.10549000  0.22370900  0.20348500  1.0
  O  O47  1  0.41322800  0.80242700  0.75871500  1.0
  O  O48  1  0.38919900  0.80242700  0.24128500  1.0
  O  O49  1  0.11821900  0.22370900  0.79651500  1.0
  O  O50  1  0.29475100  0.41635900  0.58420300  1.0
  O  O51  1  0.41322800  0.61080100  0.90795200  1.0
  O  O52  1  0.31811500  0.36776100  0.06283400  1.0
  O  O53  1  0.38919900  0.58677200  0.42538100  1.0
  O  O54  1  0.22370900  0.11821900  0.53681800  1.0
  O  O55  1  0.22370900  0.10549000  0.12984900  1.0
  O  O56  1  0.63223900  0.95035500  0.39616800  1.0
  O  O57  1  0.58364100  0.87839200  0.91753600  1.0
  O  O58  1  0.58364100  0.70524900  0.74913100  1.0
  O  O59  1  0.36776100  0.31811500  0.27049900  1.0
  O  O60  1  0.63223900  0.68188500  0.27049900  1.0
  O  O61  1  0.41635900  0.29475100  0.74913100  1.0
  O  O62  1  0.41635900  0.12160800  0.91753600  1.0
  O  O63  1  0.36776100  0.04964500  0.39616800  1.0
  O  O64  1  0.77629100  0.89451000  0.12984900  1.0
  O  O65  1  0.77629100  0.88178100  0.53681800  1.0
  O  O66  1  0.61080100  0.41322800  0.42538100  1.0
  O  O67  1  0.68188500  0.63223900  0.06283400  1.0
  O  O68  1  0.58677200  0.38919900  0.90795200  1.0
  O  O69  1  0.70524900  0.58364100  0.58420300  1.0
  O  O70  1  0.88178100  0.77629100  0.79651500  1.0
  O  O71  1  0.61080100  0.19757300  0.24128500  1.0
  O  O72  1  0.58677200  0.19757300  0.75871500  1.0
  O  O73  1  0.89451000  0.77629100  0.20348500  1.0
  O  O74  1  0.87839200  0.58364100  0.41579700  1.0
  O  O75  1  0.80242700  0.38919900  0.09204800  1.0
  O  O76  1  0.95035500  0.63223900  0.93716600  1.0
  O  O77  1  0.80242700  0.41322800  0.57461900  1.0
  O  O78  1  0.68188500  0.04964500  0.60383200  1.0
  O  O79  1  0.70524900  0.12160800  0.08246400  1.0
  O  O80  1  0.87839200  0.29475100  0.25086900  1.0
  O  O81  1  0.95035500  0.31811500  0.72950100  1.0
  O  O82  1  0.88178100  0.10549000  0.87015100  1.0
  O  O83  1  0.89451000  0.11821900  0.46318200  1.0

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