LiCuPO4
High-Entropy Materials HEAMP-ID: mp-759823 · Space group: P2_1/c (#14)
Basic Information
Formula
LiCuPO4
MP-ID
mp-759823
Elements
4
Sites
84
Density
3.2621
g/cm³
Volume
1,010.71
ų
Cell a
7.7586
Å
Cell b
8.4837
Å
Cell c
17.3673
Å
α Angle
62.15
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.80 | 7.5009 | 1.7 | (0,1,0) |
| 12.04 | 7.3496 | 2.0 | (0,1,2) |
| 15.48 | 5.7246 | 5.9 | (1,1,1) |
| 16.61 | 5.3357 | 1.2 | (1,1,2) |
| 19.19 | 4.6255 | 14.9 | (1,1,-1) |
| 19.49 | 4.5540 | 6.0 | (1,1,3) |
| 20.05 | 4.4296 | 31.6 | (0,1,-2) |
| 20.48 | 4.3363 | 39.2 | (0,1,4) |
| 20.95 | 4.2406 | 31.7 | (0,2,2) |
| 22.93 | 3.8793 | 100.0 | (2,0,0) |
| 23.12 | 3.8468 | 10.9 | (1,1,-2) |
| 23.50 | 3.7852 | 7.0 | (1,1,4) |
| 23.66 | 3.7611 | 3.0 | (2,0,1) |
| 23.91 | 3.7211 | 11.6 | (1,2,2) |
| 24.50 | 3.6340 | 2.2 | (1,2,1) |
| 24.74 | 3.5991 | 10.0 | (1,2,3) |
| 25.73 | 3.4624 | 1.5 | (2,0,2) |
| 26.84 | 3.3211 | 2.3 | (1,2,4) |
| 27.72 | 3.2178 | 1.1 | (2,1,-1) |
| 27.77 | 3.2125 | 2.4 | (1,1,-3) |
| 28.20 | 3.1646 | 4.6 | (1,1,5) |
| 28.88 | 3.0917 | 2.7 | (2,0,3) |
| 29.38 | 3.0405 | 1.4 | (1,2,-1) |
| 30.63 | 2.9184 | 15.7 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-2.14984
eV/atom
Energy/atom
-6.60919
eV/atom
Energy above Hull
0.0856
eV/atom
Uncorrected Energy
-6.2166
eV/atom
Volume/atom
12.03
ų
c/a Ratio
2.2385
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0116
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.011880
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)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759823
Reference Citation
The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-759823, 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_LiCuPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75858000
_cell_length_b 8.48373700
_cell_length_c 17.36733888
_cell_angle_alpha 62.14672891
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4
_chemical_formula_sum 'Li12 Cu12 P12 O48'
_cell_volume 1010.71143533
_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 0.02931400 0.72181000 0.05874500 1.0
Li Li1 1 0.95353500 0.36158900 0.40847100 1.0
Li Li2 1 0.14898600 0.01484300 0.75360000 1.0
Li Li3 1 0.64898600 0.98515700 0.74640000 1.0
Li Li4 1 0.45353500 0.63841100 0.09152900 1.0
Li Li5 1 0.52931400 0.27819000 0.44125500 1.0
Li Li6 1 0.47068600 0.72181000 0.55874500 1.0
Li Li7 1 0.54646500 0.36158900 0.90847100 1.0
Li Li8 1 0.35101400 0.01484300 0.25360000 1.0
Li Li9 1 0.85101400 0.98515700 0.24640000 1.0
Li Li10 1 0.04646500 0.63841100 0.59152900 1.0
Li Li11 1 0.97068600 0.27819000 0.94125500 1.0
Cu Cu12 1 0.73823200 0.37276400 0.58993400 1.0
Cu Cu13 1 0.76635000 0.66328000 0.22646600 1.0
Cu Cu14 1 0.72997900 0.95701600 0.92434500 1.0
Cu Cu15 1 0.22997900 0.04298400 0.57565500 1.0
Cu Cu16 1 0.26635000 0.33672000 0.27353400 1.0
Cu Cu17 1 0.23823200 0.62723600 0.91006600 1.0
Cu Cu18 1 0.76176800 0.37276400 0.08993400 1.0
Cu Cu19 1 0.73365000 0.66328000 0.72646600 1.0
Cu Cu20 1 0.77002100 0.95701600 0.42434500 1.0
Cu Cu21 1 0.27002100 0.04298400 0.07565500 1.0
Cu Cu22 1 0.23365000 0.33672000 0.77353400 1.0
Cu Cu23 1 0.26176800 0.62723600 0.41006600 1.0
P P24 1 0.33998400 0.36246100 0.59416500 1.0
P P25 1 0.17906900 0.69791300 0.22322600 1.0
P P26 1 0.32796300 0.96788400 0.92491100 1.0
P P27 1 0.82796300 0.03211600 0.57508900 1.0
P P28 1 0.67906900 0.30208700 0.27677400 1.0
P P29 1 0.83998400 0.63753900 0.90583500 1.0
P P30 1 0.16001600 0.36246100 0.09416500 1.0
P P31 1 0.32093100 0.69791300 0.72322600 1.0
P P32 1 0.17203700 0.96788400 0.42491100 1.0
P P33 1 0.67203700 0.03211600 0.07508900 1.0
P P34 1 0.82093100 0.30208700 0.77677400 1.0
P P35 1 0.66001600 0.63753900 0.40583500 1.0
O O36 1 0.49334400 0.55352900 0.39177100 1.0
O O37 1 0.14316700 0.58625800 0.32288900 1.0
O O38 1 0.20669800 0.92390000 0.00390500 1.0
O O39 1 0.64032900 0.82886200 0.12811300 1.0
O O40 1 0.78019900 0.47777000 0.46497900 1.0
O O41 1 0.00641000 0.74648700 0.17240500 1.0
O O42 1 0.24968200 0.24656700 0.68234600 1.0
O O43 1 0.72122900 0.12991500 0.79635600 1.0
O O44 1 0.49932100 0.86663500 0.96427300 1.0
O O45 1 0.38153600 0.24631600 0.54874800 1.0
O O46 1 0.79134700 0.41454900 0.30806300 1.0
O O47 1 0.74958600 0.10399600 0.63437200 1.0
O O48 1 0.29134700 0.58545100 0.19193700 1.0
O O49 1 0.24958600 0.89600400 0.86562800 1.0
O O50 1 0.88153600 0.75368400 0.95125200 1.0
O O51 1 0.99932100 0.13336500 0.53572700 1.0
O O52 1 0.22122900 0.87008500 0.70364400 1.0
O O53 1 0.50641000 0.25351300 0.32759500 1.0
O O54 1 0.74968200 0.75343300 0.81765400 1.0
O O55 1 0.28019900 0.52223000 0.03502100 1.0
O O56 1 0.14032900 0.17113800 0.37188700 1.0
O O57 1 0.70669800 0.07610000 0.49609500 1.0
O O58 1 0.64316700 0.41374200 0.17711100 1.0
O O59 1 0.99334400 0.44647100 0.10822900 1.0
O O60 1 0.00665600 0.55352900 0.89177100 1.0
O O61 1 0.35683300 0.58625800 0.82288900 1.0
O O62 1 0.29330200 0.92390000 0.50390500 1.0
O O63 1 0.85967100 0.82886200 0.62811300 1.0
O O64 1 0.71980100 0.47777000 0.96497900 1.0
O O65 1 0.25031800 0.24656700 0.18234600 1.0
O O66 1 0.49359000 0.74648700 0.67240500 1.0
O O67 1 0.77877100 0.12991500 0.29635600 1.0
O O68 1 0.00067900 0.86663500 0.46427300 1.0
O O69 1 0.11846400 0.24631600 0.04874800 1.0
O O70 1 0.75041400 0.10399600 0.13437200 1.0
O O71 1 0.70865300 0.41454900 0.80806300 1.0
O O72 1 0.25041400 0.89600400 0.36562800 1.0
O O73 1 0.20865300 0.58545100 0.69193700 1.0
O O74 1 0.61846400 0.75368400 0.45125200 1.0
O O75 1 0.50067900 0.13336500 0.03572700 1.0
O O76 1 0.27877100 0.87008500 0.20364400 1.0
O O77 1 0.75031800 0.75343300 0.31765400 1.0
O O78 1 0.99359000 0.25351300 0.82759500 1.0
O O79 1 0.21980100 0.52223000 0.53502100 1.0
O O80 1 0.35967100 0.17113800 0.87188700 1.0
O O81 1 0.79330200 0.07610000 0.99609500 1.0
O O82 1 0.85683300 0.41374200 0.67711100 1.0
O O83 1 0.50665600 0.44647100 0.60822900 1.0
