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LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-759334 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula
LiCuPO4
MP-ID
mp-759334
Elements
4
Sites
84
Density
2.7699
g/cm³
Volume
1,190.30
ų
Cell a
10.5470
Å
Cell b
10.5470
Å
Cell c
12.3557
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_422
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.44 4.5670 11.5 (2,0,-2,0)
20.74 4.2837 4.4 (2,0,-2,1)
24.24 3.6725 100.0 (2,0,-2,2)
29.20 3.0586 1.2 (2,0,-2,3)
34.00 2.6368 2.7 (4,-2,-2,0)
34.00 2.6368 1.3 (2,2,-4,0)
34.79 2.5787 3.1 (4,-2,-2,1)
35.07 2.5586 8.8 (2,0,-2,4)
37.07 2.4251 3.4 (4,-2,-2,2)
39.46 2.2835 9.6 (4,0,-4,0)
41.55 2.1734 1.1 (2,0,-2,5)
43.97 2.0593 1.2 (0,0,0,6)
45.21 2.0055 13.0 (4,-2,-2,4)
45.21 2.0055 6.5 (2,2,-4,4)
45.41 1.9971 3.8 (4,0,-4,3)
48.49 1.8773 1.0 (2,0,-2,6)
50.63 1.8031 1.7 (4,-2,-2,5)
53.61 1.7096 1.6 (6,-2,-4,1)
55.25 1.6625 11.0 (6,-2,-4,2)
55.84 1.6464 1.8 (2,0,-2,7)
57.93 1.5920 1.3 (6,-2,-4,3)
60.54 1.5293 11.8 (4,0,-4,6)
61.54 1.5068 1.9 (6,-4,-2,4)
61.54 1.5068 3.9 (6,-2,-4,4)
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Energy Properties

Formation Energy/atom
-2.12445
eV/atom
Energy/atom
-6.58379
eV/atom
Energy above Hull
0.1110
eV/atom
Uncorrected Energy
-6.1912
eV/atom
Volume/atom
14.17
ų
c/a Ratio
1.1715

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
11.9993
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.010080
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaaebbsx

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759334
Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-759334, 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
Raw CIF Data 
# generated using pymatgen
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54703677
_cell_length_b   10.54703677
_cell_length_c   12.35567300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li12 Cu12 P12 O48'
_cell_volume   1190.30411959
_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  0.00934400  1.0
  Li  Li1  1  0.00000000  0.50000000  0.65732200  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  0.34267800  1.0
  Li  Li7  1  0.50000000  0.50000000  0.66666700  1.0
  Li  Li8  1  0.50000000  0.50000000  0.99065600  1.0
  Li  Li9  1  0.50000000  0.00000000  0.32398900  1.0
  Li  Li10  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li11  1  0.50000000  0.00000000  0.67601100  1.0
  Cu  Cu12  1  0.00000000  0.74367400  0.83333300  1.0
  Cu  Cu13  1  0.00000000  0.25632600  0.83333300  1.0
  Cu  Cu14  1  0.24817700  0.75182300  0.16666700  1.0
  Cu  Cu15  1  0.24817700  0.49635500  0.50000000  1.0
  Cu  Cu16  1  0.50364500  0.75182300  0.83333300  1.0
  Cu  Cu17  1  0.25632600  0.25632600  0.16666700  1.0
  Cu  Cu18  1  0.25632600  0.00000000  0.50000000  1.0
  Cu  Cu19  1  0.74367400  0.74367400  0.16666700  1.0
  Cu  Cu20  1  0.49635500  0.24817700  0.83333300  1.0
  Cu  Cu21  1  0.75182300  0.50364500  0.50000000  1.0
  Cu  Cu22  1  0.75182300  0.24817700  0.16666700  1.0
  Cu  Cu23  1  0.74367400  0.00000000  0.50000000  1.0
  P  P24  1  0.00000000  0.75643000  0.33333300  1.0
  P  P25  1  0.24828500  0.75171500  0.66666700  1.0
  P  P26  1  0.00000000  0.24357000  0.33333300  1.0
  P  P27  1  0.24828500  0.49657000  0.00000000  1.0
  P  P28  1  0.24357000  0.24357000  0.66666700  1.0
  P  P29  1  0.50343000  0.75171500  0.33333300  1.0
  P  P30  1  0.24357000  0.00000000  0.00000000  1.0
  P  P31  1  0.49657000  0.24828500  0.33333300  1.0
  P  P32  1  0.75643000  0.75643000  0.66666700  1.0
  P  P33  1  0.75171500  0.50343000  0.00000000  1.0
  P  P34  1  0.75171500  0.24828500  0.66666700  1.0
  P  P35  1  0.75643000  0.00000000  0.00000000  1.0
  O  O36  1  0.07233400  0.88084800  0.41815200  1.0
  O  O37  1  0.11915200  0.92766600  0.91518100  1.0
  O  O38  1  0.10226800  0.69839200  0.72769000  1.0
  O  O39  1  0.10748900  0.71512400  0.27916900  1.0
  O  O40  1  0.28487600  0.89251100  0.05416400  1.0
  O  O41  1  0.30160800  0.89773200  0.60564400  1.0
  O  O42  1  0.20467100  0.61857700  0.59247800  1.0
  O  O43  1  0.10226800  0.40387600  0.93897700  1.0
  O  O44  1  0.20467100  0.58609400  0.07418800  1.0
  O  O45  1  0.10748900  0.39236400  0.38749700  1.0
  O  O46  1  0.07233400  0.19148500  0.24851400  1.0
  O  O47  1  0.38142300  0.79532900  0.74085500  1.0
  O  O48  1  0.41390600  0.79532900  0.25914500  1.0
  O  O49  1  0.11915200  0.19148500  0.75148600  1.0
  O  O50  1  0.28487600  0.39236400  0.61250300  1.0
  O  O51  1  0.38142300  0.58609400  0.92581200  1.0
  O  O52  1  0.30160800  0.40387600  0.06102300  1.0
  O  O53  1  0.41390600  0.61857700  0.40752200  1.0
  O  O54  1  0.19148500  0.11915200  0.58184800  1.0
  O  O55  1  0.19148500  0.07233400  0.08481900  1.0
  O  O56  1  0.59612400  0.89773200  0.39435600  1.0
  O  O57  1  0.60763600  0.89251100  0.94583600  1.0
  O  O58  1  0.60763600  0.71512400  0.72083100  1.0
  O  O59  1  0.40387600  0.30160800  0.27231000  1.0
  O  O60  1  0.59612400  0.69839200  0.27231000  1.0
  O  O61  1  0.39236400  0.28487600  0.72083100  1.0
  O  O62  1  0.39236400  0.10748900  0.94583600  1.0
  O  O63  1  0.40387600  0.10226800  0.39435600  1.0
  O  O64  1  0.80851500  0.92766600  0.08481900  1.0
  O  O65  1  0.80851500  0.88084800  0.58184800  1.0
  O  O66  1  0.58609400  0.38142300  0.40752200  1.0
  O  O67  1  0.69839200  0.59612400  0.06102300  1.0
  O  O68  1  0.61857700  0.41390600  0.92581200  1.0
  O  O69  1  0.71512400  0.60763600  0.61250300  1.0
  O  O70  1  0.88084800  0.80851500  0.75148600  1.0
  O  O71  1  0.58609400  0.20467100  0.25914500  1.0
  O  O72  1  0.61857700  0.20467100  0.74085500  1.0
  O  O73  1  0.92766600  0.80851500  0.24851400  1.0
  O  O74  1  0.89251100  0.60763600  0.38749700  1.0
  O  O75  1  0.79532900  0.41390600  0.07418800  1.0
  O  O76  1  0.89773200  0.59612400  0.93897700  1.0
  O  O77  1  0.79532900  0.38142300  0.59247800  1.0
  O  O78  1  0.69839200  0.10226800  0.60564400  1.0
  O  O79  1  0.71512400  0.10748900  0.05416400  1.0
  O  O80  1  0.89251100  0.28487600  0.27916900  1.0
  O  O81  1  0.89773200  0.30160800  0.72769000  1.0
  O  O82  1  0.88084800  0.07233400  0.91518100  1.0
  O  O83  1  0.92766600  0.11915200  0.41815200  1.0
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