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Li2Cu5(PO4)4

High-Entropy Materials HEA

MP-ID: mp-759265 · Space group: P-1 (#2)

Basic Information

Formula
Li2Cu5(PO4)4
MP-ID
mp-759265
Elements
4
Sites
27
Density
3.9029
g/cm³
Volume
302.72
ų
Cell a
5.1642
Å
Cell b
7.8543
Å
Cell c
8.2158
Å
α Angle
112.19
°
β Angle
88.53
°
γ Angle
100.81
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
11.65 7.5981 11.1 (0,0,1)
12.40 7.1372 7.4 (0,1,0)
13.41 6.6009 27.0 (0,1,-1)
17.51 5.0663 19.4 (1,0,0)
19.44 4.5662 99.7 (1,-1,0)
20.04 4.4300 100.0 (0,1,1)
20.58 4.3152 2.2 (1,0,-1)
21.94 4.0518 11.6 (0,1,-2)
23.17 3.8393 33.0 (0,2,-1)
23.41 3.8008 43.6 (1,1,0)
24.66 3.6107 4.1 (1,-1,-1)
24.95 3.5686 33.6 (0,2,0)
27.02 3.3005 10.1 (0,2,-2)
27.40 3.2547 65.2 (1,-1,2)
27.67 3.2237 4.8 (1,-2,0)
28.66 3.1146 41.5 (1,0,-2)
28.67 3.1140 44.0 (1,1,1)
30.09 2.9695 29.1 (1,0,2)
30.26 2.9532 33.6 (1,-2,2)
30.57 2.9245 19.9 (0,1,2)
31.48 2.8415 7.8 (0,2,1)
31.70 2.8230 36.0 (1,2,-1)
32.72 2.7367 12.9 (0,1,-3)
33.38 2.6846 26.4 (1,2,0)
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Energy Properties

Formation Energy/atom
-1.97949
eV/atom
Energy/atom
-6.61442
eV/atom
Energy above Hull
0.0785
eV/atom
Uncorrected Energy
-6.2073
eV/atom
Volume/atom
11.21
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0003
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.016520
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.148

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0981
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1292
J/mol·K
Ω Parameter
0.5195
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.800%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8325
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.406
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7921
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759265
Reference Citation

The crystal structure and related material properties of Li2Cu5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-759265, 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_Li2Cu5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16421100
_cell_length_b   7.85428084
_cell_length_c   8.21582760
_cell_angle_alpha   112.18638401
_cell_angle_beta   88.52853461
_cell_angle_gamma   100.81349799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu5(PO4)4
_chemical_formula_sum   'Li2 Cu5 P4 O16'
_cell_volume   302.71706365
_cell_formula_units_Z   1
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  0.59722300  0.05520100  0.29559100  1.0
  Li  Li1  1  0.40277700  0.94479900  0.70440900  1.0
  Cu  Cu2  1  0.10707500  0.25140200  0.78194500  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.64196200  0.40757100  0.67069600  1.0
  Cu  Cu5  1  0.35803800  0.59242900  0.32930400  1.0
  Cu  Cu6  1  0.89292500  0.74859800  0.21805500  1.0
  P  P7  1  0.12141500  0.20942400  0.42354400  1.0
  P  P8  1  0.63123100  0.30008100  0.03057300  1.0
  P  P9  1  0.36876900  0.69991900  0.96942700  1.0
  P  P10  1  0.87858500  0.79057600  0.57645600  1.0
  O  O11  1  0.34203200  0.21095200  0.96534000  1.0
  O  O12  1  0.78095300  0.33159000  0.87355500  1.0
  O  O13  1  0.07942500  0.02002300  0.25522300  1.0
  O  O14  1  0.84673600  0.23794500  0.49632600  1.0
  O  O15  1  0.29815000  0.17171100  0.55594600  1.0
  O  O16  1  0.75445900  0.17543500  0.10070000  1.0
  O  O17  1  0.34810100  0.50152200  0.81820100  1.0
  O  O18  1  0.27642300  0.36404700  0.37447900  1.0
  O  O19  1  0.72357700  0.63595300  0.62552100  1.0
  O  O20  1  0.65189900  0.49847800  0.18179900  1.0
  O  O21  1  0.24554100  0.82456500  0.89930000  1.0
  O  O22  1  0.70185000  0.82828900  0.44405400  1.0
  O  O23  1  0.15326400  0.76205500  0.50367400  1.0
  O  O24  1  0.92057500  0.97997700  0.74477700  1.0
  O  O25  1  0.21904700  0.66841000  0.12644500  1.0
  O  O26  1  0.65796800  0.78904800  0.03466000  1.0
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