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LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-752507 · Space group: Pna2_1 (#33)

Basic Information

Formula
LiCuPO4
MP-ID
mp-752507
Elements
4
Sites
28
Density
3.2800
g/cm³
Volume
335.06
ų
Cell a
4.8614
Å
Cell b
7.6598
Å
Cell c
8.9981
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.19 5.8326 93.7 (0,1,1)
19.73 4.4990 69.3 (0,0,2)
20.77 4.2771 100.0 (1,0,1)
22.92 3.8794 7.5 (0,1,2)
23.22 3.8299 95.1 (0,2,0)
23.83 3.7343 77.0 (1,1,1)
29.46 3.0322 27.1 (1,1,2)
29.70 3.0084 41.4 (1,2,0)
31.35 2.8532 34.7 (1,2,1)
32.05 2.7929 6.4 (0,1,3)
35.16 2.5526 38.6 (1,0,3)
35.91 2.5008 52.5 (1,2,2)
36.58 2.4563 23.0 (0,3,1)
36.98 2.4307 8.8 (2,0,0)
37.13 2.4217 77.3 (1,1,3)
38.11 2.3614 13.4 (0,2,3)
40.19 2.2437 13.4 (2,1,1)
40.63 2.2206 3.3 (0,3,2)
41.18 2.1923 8.3 (1,3,1)
41.85 2.1584 11.8 (0,1,4)
42.26 2.1385 13.9 (2,0,2)
42.56 2.1241 13.8 (1,2,3)
43.96 2.0598 14.8 (2,1,2)
44.13 2.0523 3.6 (2,2,0)
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Energy Properties

Formation Energy/atom
-2.16905
eV/atom
Energy/atom
-6.62840
eV/atom
Energy above Hull
0.0664
eV/atom
Uncorrected Energy
-6.2358
eV/atom
Volume/atom
11.97
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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 (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752507
Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-752507, 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

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   4.86136800
_cell_length_b   7.65980800
_cell_length_c   8.99804800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li4 Cu4 P4 O16'
_cell_volume   335.06162257
_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  0.96242300  0.04142700  0.63022000  1.0
  Li  Li1  1  0.46242300  0.45857300  0.13022000  1.0
  Li  Li2  1  0.96242300  0.54142700  0.86978000  1.0
  Li  Li3  1  0.46242300  0.95857300  0.36978000  1.0
  Cu  Cu4  1  0.96543500  0.16528200  0.04241000  1.0
  Cu  Cu5  1  0.46543500  0.33471800  0.54241000  1.0
  Cu  Cu6  1  0.96543500  0.66528200  0.45759000  1.0
  Cu  Cu7  1  0.46543500  0.83471800  0.95759000  1.0
  P  P8  1  0.55834400  0.22866300  0.85459000  1.0
  P  P9  1  0.05834400  0.27133700  0.35459000  1.0
  P  P10  1  0.55834400  0.72866300  0.64541000  1.0
  P  P11  1  0.05834400  0.77133700  0.14541000  1.0
  O  O12  1  0.66536100  0.05359200  0.93218000  1.0
  O  O13  1  0.20484800  0.13550100  0.46051600  1.0
  O  O14  1  0.24845200  0.25091300  0.84894600  1.0
  O  O15  1  0.68713700  0.22550100  0.69638900  1.0
  O  O16  1  0.18713700  0.27449900  0.19638900  1.0
  O  O17  1  0.74845200  0.24908700  0.34894600  1.0
  O  O18  1  0.70484800  0.36449900  0.96051600  1.0
  O  O19  1  0.16536100  0.44640800  0.43218000  1.0
  O  O20  1  0.66536100  0.55359200  0.56782000  1.0
  O  O21  1  0.20484800  0.63550100  0.03948400  1.0
  O  O22  1  0.24845200  0.75091300  0.65105400  1.0
  O  O23  1  0.68713700  0.72550100  0.80361100  1.0
  O  O24  1  0.18713700  0.77449900  0.30361100  1.0
  O  O25  1  0.74845200  0.74908700  0.15105400  1.0
  O  O26  1  0.70484800  0.86449900  0.53948400  1.0
  O  O27  1  0.16536100  0.94640800  0.06782000  1.0
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