LiCu(PO3)4

High-Entropy Materials HEA

MP-ID: mp-672984 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

LiCu(PO3)4

MP-ID

mp-672984

Elements

Sites

Density

2.9111

g/cm³

Volume

881.58

Å³

Cell a

9.2383

Cell b

9.3566

Cell c

10.1989

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

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
12.84	6.8947	3.8	(0,1,1)
12.93	6.8469	50.4	(1,0,1)
18.97	4.6783	15.1	(0,2,0)
19.21	4.6191	28.4	(2,0,0)
19.83	4.4776	8.2	(0,1,2)
21.29	4.1737	1.6	(1,2,0)
22.06	4.0293	18.8	(1,1,2)
23.02	3.8627	37.3	(1,2,1)
23.18	3.8375	3.4	(2,1,1)
25.84	3.4474	49.9	(0,2,2)
26.03	3.4235	1.5	(2,0,2)
27.13	3.2869	9.7	(2,2,0)
27.75	3.2150	100.0	(2,1,2)
27.92	3.1953	8.3	(0,1,3)
27.97	3.1905	6.5	(1,0,3)
28.53	3.1285	14.1	(2,2,1)
29.58	3.0197	14.0	(1,1,3)
29.96	2.9825	28.7	(0,3,1)
30.32	2.9480	1.1	(3,0,1)
31.52	2.8383	1.4	(1,3,1)
31.83	2.8117	15.9	(3,1,1)
32.41	2.7628	19.3	(2,2,2)
34.01	2.6359	2.1	(1,2,3)
34.12	2.6278	3.2	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.29719

eV/atom

Energy/atom

-7.13306

eV/atom

Energy above Hull

0.0482

eV/atom

Uncorrected Energy

-6.6751

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.1040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.2721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7518

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabqopf aaaeffub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672984

Reference Citation

The crystal structure and related material properties of LiCu(PO3)4 were obtained from the Materials Project database (MP-ID: mp-672984, 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_LiCu(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23825600
_cell_length_b   9.35659400
_cell_length_c   10.19891000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu(PO3)4
_chemical_formula_sum   'Li4 Cu4 P16 O48'
_cell_volume   881.57961065
_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  0.85332500  0.75451000  0.83126800  1.0
  Li  Li1  1  0.35332500  0.74549000  0.16873200  1.0
  Li  Li2  1  0.64667500  0.24549000  0.33126800  1.0
  Li  Li3  1  0.14667500  0.25451000  0.66873200  1.0
  Cu  Cu4  1  0.50691800  0.24304600  0.70421900  1.0
  Cu  Cu5  1  0.49308200  0.74304600  0.79578100  1.0
  Cu  Cu6  1  0.00691800  0.25695400  0.29578100  1.0
  Cu  Cu7  1  0.99308200  0.75695400  0.20421900  1.0
  P  P8  1  0.70688500  0.95850600  0.60841400  1.0
  P  P9  1  0.20941600  0.03948300  0.10966500  1.0
  P  P10  1  0.79058400  0.53948300  0.39033500  1.0
  P  P11  1  0.49910800  0.02356400  0.97278800  1.0
  P  P12  1  0.49844400  0.44339700  0.10947600  1.0
  P  P13  1  0.50089200  0.52356400  0.52721200  1.0
  P  P14  1  0.79311500  0.04149400  0.10841400  1.0
  P  P15  1  0.20688500  0.54149400  0.39158600  1.0
  P  P16  1  0.00155600  0.55660300  0.60947600  1.0
  P  P17  1  0.29311500  0.45850600  0.89158600  1.0
  P  P18  1  0.99910800  0.47643600  0.02721200  1.0
  P  P19  1  0.99844400  0.05660300  0.89052400  1.0
  P  P20  1  0.70941600  0.46051700  0.89033500  1.0
  P  P21  1  0.50155600  0.94339700  0.39052400  1.0
  P  P22  1  0.29058400  0.96051700  0.60966500  1.0
  P  P23  1  0.00089200  0.97643600  0.47278700  1.0
  O  O24  1  0.98876900  0.89858400  0.87521500  1.0
  O  O25  1  0.12786200  0.43495800  0.93011100  1.0
  O  O26  1  0.00376100  0.13726800  0.45419500  1.0
  O  O27  1  0.81741200  0.13643900  0.22738600  1.0
  O  O28  1  0.68258800  0.86356100  0.72738600  1.0
  O  O29  1  0.36549400  0.89857600  0.48120300  1.0
  O  O30  1  0.17160400  0.13125200  0.22616000  1.0
  O  O31  1  0.63450600  0.39857600  0.01879700  1.0
  O  O32  1  0.99944000  0.38378000  0.14544500  1.0
  O  O33  1  0.31741200  0.36356100  0.77261400  1.0
  O  O34  1  0.13247400  0.61444600  0.51711300  1.0
  O  O35  1  0.50376100  0.36273200  0.54580500  1.0
  O  O36  1  0.18791900  0.87972900  0.12333900  1.0
  O  O37  1  0.17141500  0.38468900  0.38243100  1.0
  O  O38  1  0.87388400  0.42908600  0.92798000  1.0
  O  O39  1  0.31208100  0.12027100  0.62333900  1.0
  O  O40  1  0.63247400  0.88555400  0.48288700  1.0
  O  O41  1  0.62786200  0.06504200  0.06988900  1.0
  O  O42  1  0.50728800  0.35213900  0.22836300  1.0
  O  O43  1  0.18258800  0.63643900  0.27261400  1.0
  O  O44  1  0.32858500  0.61531100  0.88243100  1.0
  O  O45  1  0.86549400  0.60142400  0.51879700  1.0
  O  O46  1  0.82839600  0.63125200  0.27384000  1.0
  O  O47  1  0.37388400  0.07091400  0.07202000  1.0
  O  O48  1  0.67141500  0.11531100  0.61756900  1.0
  O  O49  1  0.49271200  0.85213900  0.27163700  1.0
  O  O50  1  0.12611600  0.92908600  0.57202000  1.0
  O  O51  1  0.32839600  0.86874800  0.72616000  1.0
  O  O52  1  0.01123100  0.39858400  0.62478500  1.0
  O  O53  1  0.00728800  0.14786100  0.77163700  1.0
  O  O54  1  0.50056000  0.61622000  0.64544500  1.0
  O  O55  1  0.49623900  0.86273200  0.95419500  1.0
  O  O56  1  0.36752600  0.38555400  0.01711300  1.0
  O  O57  1  0.49944000  0.11622000  0.85455500  1.0
  O  O58  1  0.62611600  0.57091400  0.42798000  1.0
  O  O59  1  0.37213800  0.56504200  0.43011100  1.0
  O  O60  1  0.68791900  0.62027100  0.87666100  1.0
  O  O61  1  0.00056000  0.88378000  0.35455500  1.0
  O  O62  1  0.87213800  0.93495800  0.56988900  1.0
  O  O63  1  0.13450600  0.10142400  0.98120300  1.0
  O  O64  1  0.99623900  0.63726800  0.04580500  1.0
  O  O65  1  0.48876900  0.60141600  0.12478500  1.0
  O  O66  1  0.82858500  0.88468900  0.11756900  1.0
  O  O67  1  0.67160400  0.36874800  0.77384000  1.0
  O  O68  1  0.81208100  0.37972900  0.37666100  1.0
  O  O69  1  0.99271200  0.64786100  0.72836300  1.0
  O  O70  1  0.51123100  0.10141600  0.37521500  1.0
  O  O71  1  0.86752600  0.11444600  0.98288700  1.0

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