LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-759346 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-759346

Elements

Sites

112

Density

3.1748

g/cm³

Volume

1,384.66

Å³

Cell a

9.9833

Cell b

9.9833

Cell c

16.3857

α Angle

82.19

β Angle

82.19

γ Angle

59.14

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
19.46	4.5605	1.7	(2,1,-1)
19.73	4.4988	1.5	(2,1,2)
20.71	4.2883	5.1	(2,2,0)
20.79	4.2719	23.9	(2,0,0)
21.09	4.2120	2.0	(2,0,1)
21.89	4.0606	60.2	(2,2,2)
21.93	4.0533	100.0	(2,0,-1)
21.97	4.0462	90.1	(0,0,4)
22.30	3.9869	1.7	(2,1,-2)
22.69	3.9187	1.5	(2,1,3)
22.77	3.9053	3.1	(2,0,2)
24.31	3.6620	24.0	(2,0,-2)
24.97	3.5658	7.8	(2,2,-2)
25.57	3.4835	11.3	(2,0,3)
27.26	3.2711	5.3	(3,2,1)
27.53	3.2399	3.5	(3,2,0)
27.63	3.2290	7.8	(2,0,-3)
27.65	3.2257	4.9	(2,-1,0)
27.85	3.2032	15.4	(2,2,4)
28.05	3.1814	3.2	(2,-1,1)
29.20	3.0588	3.6	(2,0,4)
30.01	2.9781	1.9	(3,2,3)
30.12	2.9666	1.6	(2,-1,-2)
31.62	2.8298	41.6	(2,0,-4)

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Energy Properties

Formation Energy/atom

-2.18139

eV/atom

Energy/atom

-6.64074

eV/atom

Energy above Hull

0.0541

eV/atom

Uncorrected Energy

-6.2482

eV/atom

Volume/atom

12.36

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0318

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011580

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)

aaabwllv aaacesbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759346

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-759346, 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   9.98333193
_cell_length_b   9.98333193
_cell_length_c   16.38568839
_cell_angle_alpha   82.19299143
_cell_angle_beta   82.19299143
_cell_angle_gamma   59.13709857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li16 Cu16 P16 O64'
_cell_volume   1384.65609438
_cell_formula_units_Z   16
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  0.27014400  0.88264200  0.12730100  1.0
  Li  Li1  1  0.77090400  0.44452100  0.12610100  1.0
  Li  Li2  1  0.88264200  0.27014400  0.62730100  1.0
  Li  Li3  1  0.44452100  0.77090400  0.62610100  1.0
  Li  Li4  1  0.32481500  0.00346700  0.37726300  1.0
  Li  Li5  1  0.88268500  0.50890600  0.37877000  1.0
  Li  Li6  1  0.00346700  0.32481500  0.87726300  1.0
  Li  Li7  1  0.50890600  0.88268500  0.87877000  1.0
  Li  Li8  1  0.27282100  0.38008400  0.12632700  1.0
  Li  Li9  1  0.77048900  0.94311900  0.12806400  1.0
  Li  Li10  1  0.38008400  0.27282100  0.62632700  1.0
  Li  Li11  1  0.94311900  0.77048900  0.62806400  1.0
  Li  Li12  1  0.82651900  0.00536700  0.37863900  1.0
  Li  Li13  1  0.38213000  0.50535800  0.37874600  1.0
  Li  Li14  1  0.00536700  0.82651900  0.87863900  1.0
  Li  Li15  1  0.50535800  0.38213000  0.87874600  1.0
  Cu  Cu16  1  0.81509900  0.19633100  0.00206600  1.0
  Cu  Cu17  1  0.19633100  0.81509900  0.50206600  1.0
  Cu  Cu18  1  0.57932600  0.69970900  0.25202300  1.0
  Cu  Cu19  1  0.07627800  0.25352900  0.24883700  1.0
  Cu  Cu20  1  0.31398400  0.14196900  0.00040400  1.0
  Cu  Cu21  1  0.69970900  0.57932600  0.75202300  1.0
  Cu  Cu22  1  0.81484100  0.69840500  0.00258100  1.0
  Cu  Cu23  1  0.25352900  0.07627800  0.74883700  1.0
  Cu  Cu24  1  0.14196900  0.31398400  0.50040400  1.0
  Cu  Cu25  1  0.69840500  0.81484100  0.50258100  1.0
  Cu  Cu26  1  0.57256700  0.20150000  0.25191800  1.0
  Cu  Cu27  1  0.08230600  0.75288100  0.25027900  1.0
  Cu  Cu28  1  0.31583500  0.64031400  0.00142700  1.0
  Cu  Cu29  1  0.20150000  0.57256700  0.75191800  1.0
  Cu  Cu30  1  0.75288100  0.08230600  0.75027900  1.0
  Cu  Cu31  1  0.64031400  0.31583500  0.50142700  1.0
  P  P32  1  0.91401000  0.10051400  0.19159800  1.0
  P  P33  1  0.10051400  0.91401000  0.69159800  1.0
  P  P34  1  0.98335400  0.16627400  0.44031800  1.0
  P  P35  1  0.54167100  0.66460200  0.44077100  1.0
  P  P36  1  0.16627400  0.98335400  0.94031800  1.0
  P  P37  1  0.66460200  0.54167100  0.94077100  1.0
  P  P38  1  0.41615800  0.04437700  0.18991400  1.0
  P  P39  1  0.91701500  0.60046600  0.19194100  1.0
  P  P40  1  0.04437700  0.41615800  0.68991400  1.0
  P  P41  1  0.60046600  0.91701500  0.69194100  1.0
  P  P42  1  0.48263400  0.16581700  0.43948000  1.0
  P  P43  1  0.04240100  0.66338500  0.44175400  1.0
  P  P44  1  0.16581700  0.48263400  0.93948000  1.0
  P  P45  1  0.66338500  0.04240100  0.94175400  1.0
  P  P46  1  0.41738200  0.54668700  0.19025100  1.0
  P  P47  1  0.54668700  0.41738200  0.69025100  1.0
  O  O48  1  0.33873800  0.66232000  0.11541700  1.0
  O  O49  1  0.07758400  0.95375100  0.20322800  1.0
  O  O50  1  0.57780800  0.52960400  0.20044900  1.0
  O  O51  1  0.74328300  0.42127700  0.01441000  1.0
  O  O52  1  0.66232000  0.33873800  0.61541700  1.0
  O  O53  1  0.55677700  0.50689800  0.42610500  1.0
  O  O54  1  0.23527100  0.98966900  0.01805000  1.0
  O  O55  1  0.92997000  0.24908500  0.18197000  1.0
  O  O56  1  0.95375100  0.07758400  0.70322800  1.0
  O  O57  1  0.13257400  0.00329700  0.42741700  1.0
  O  O58  1  0.52960400  0.57780800  0.70044900  1.0
  O  O59  1  0.42127700  0.74328300  0.51441000  1.0
  O  O60  1  0.50689800  0.55677700  0.92610500  1.0
  O  O61  1  0.48064500  0.77697200  0.36169300  1.0
  O  O62  1  0.97933300  0.27888700  0.36444100  1.0
  O  O63  1  0.44218700  0.88102700  0.17759700  1.0
  O  O64  1  0.98966900  0.23527100  0.51805000  1.0
  O  O65  1  0.24908500  0.92997000  0.68197000  1.0
  O  O66  1  0.00329700  0.13257400  0.92741700  1.0
  O  O67  1  0.70347900  0.63593200  0.45839900  1.0
  O  O68  1  0.84231300  0.59847600  0.11536500  1.0
  O  O69  1  0.29977600  0.11369200  0.26691200  1.0
  O  O70  1  0.80526300  0.60481300  0.26906400  1.0
  O  O71  1  0.77697200  0.48064500  0.86169300  1.0
  O  O72  1  0.27888700  0.97933300  0.86444100  1.0
  O  O73  1  0.88102700  0.44218700  0.67759700  1.0
  O  O74  1  0.34273600  0.15896500  0.11402000  1.0
  O  O75  1  0.07932500  0.45046400  0.20147400  1.0
  O  O76  1  0.33854500  0.14357300  0.44942300  1.0
  O  O77  1  0.63593200  0.70347900  0.95839900  1.0
  O  O78  1  0.59847600  0.84231300  0.61536500  1.0
  O  O79  1  0.11369200  0.29977600  0.76691200  1.0
  O  O80  1  0.60481300  0.80526300  0.76906400  1.0
  O  O81  1  0.57537300  0.02844800  0.20247900  1.0
  O  O82  1  0.74095100  0.92312300  0.01600900  1.0
  O  O83  1  0.15896500  0.34273600  0.61402000  1.0
  O  O84  1  0.05807200  0.50630500  0.42630300  1.0
  O  O85  1  0.23903300  0.48585400  0.01629200  1.0
  O  O86  1  0.93712800  0.74662300  0.18221400  1.0
  O  O87  1  0.45046400  0.07932500  0.70147400  1.0
  O  O88  1  0.14357300  0.33854500  0.94942300  1.0
  O  O89  1  0.63384600  0.00413700  0.42744600  1.0
  O  O90  1  0.02844800  0.57537300  0.70247900  1.0
  O  O91  1  0.92312300  0.74095100  0.51600900  1.0
  O  O92  1  0.50630500  0.05807200  0.92630300  1.0
  O  O93  1  0.47732300  0.27796800  0.36239700  1.0
  O  O94  1  0.97936100  0.77761900  0.36382400  1.0
  O  O95  1  0.48585400  0.23903300  0.51629200  1.0
  O  O96  1  0.44075500  0.38445800  0.17729500  1.0
  O  O97  1  0.74662300  0.93712800  0.68221400  1.0
  O  O98  1  0.00413700  0.63384600  0.92744600  1.0
  O  O99  1  0.20494400  0.63429100  0.45912200  1.0
  O  O100  1  0.84482100  0.09442300  0.11382800  1.0
  O  O101  1  0.79929000  0.10400300  0.26678000  1.0
  O  O102  1  0.30672400  0.61448800  0.26935300  1.0
  O  O103  1  0.27796800  0.47732300  0.86239700  1.0
  O  O104  1  0.77761900  0.97936100  0.86382400  1.0
  O  O105  1  0.38445800  0.44075500  0.67729500  1.0
  O  O106  1  0.63429100  0.20494400  0.95912200  1.0
  O  O107  1  0.83723700  0.14742900  0.44995800  1.0
  O  O108  1  0.09442300  0.84482100  0.61382800  1.0
  O  O109  1  0.10400300  0.79929000  0.76678000  1.0
  O  O110  1  0.61448800  0.30672400  0.76935300  1.0
  O  O111  1  0.14742900  0.83723700  0.94995800  1.0

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