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LiFePHO5

High-Entropy Materials HEA

MP-ID: mp-756507 · Space group: P-1 (#2)

Basic Information

Formula
LiFePHO5
MP-ID
mp-756507
Elements
5
Sites
18
Density
3.1727
g/cm³
Volume
182.94
ų
Cell a
5.1661
Å
Cell b
5.4260
Å
Cell c
7.4155
Å
α Angle
106.20
°
β Angle
108.63
°
γ Angle
98.17
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
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
13.43 6.5932 3.9 (0,0,1)
17.60 5.0394 41.0 (0,1,0)
18.08 4.9052 12.5 (0,1,-1)
18.49 4.7997 31.3 (1,0,-1)
18.74 4.7346 52.7 (1,0,0)
22.26 3.9942 30.0 (1,-1,0)
25.55 3.4858 25.8 (1,-1,-1)
25.70 3.4669 23.7 (0,1,1)
25.71 3.4654 3.2 (1,1,-1)
26.47 3.3669 74.8 (1,0,-2)
26.60 3.3507 23.5 (1,-1,1)
26.71 3.3379 100.0 (0,1,-2)
27.02 3.3001 13.8 (1,0,1)
27.05 3.2966 1.8 (0,0,2)
28.97 3.0818 84.0 (1,1,0)
33.39 2.6835 6.8 (0,2,-1)
34.50 2.6000 23.5 (1,-1,-2)
35.11 2.5563 11.2 (2,0,-1)
35.63 2.5197 3.2 (0,2,0)
35.86 2.5039 38.3 (1,-2,0)
36.09 2.4886 20.2 (1,-1,2)
37.41 2.4040 7.5 (0,1,2)
37.44 2.4020 6.7 (1,1,1)
37.48 2.3999 9.6 (2,0,-2)
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Energy Properties

Formation Energy/atom
-2.23961
eV/atom
Energy/atom
-7.12065
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.4883
eV/atom
Volume/atom
10.16
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0.000
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.9997
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.054660
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.111

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3031
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8339
J/mol·K
Ω Parameter
0.5282
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.377%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8795
smaller = more stable mixing
VEC
3.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.540
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8097
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756507
Reference Citation

The crystal structure and related material properties of LiFePHO5 were obtained from the Materials Project database (MP-ID: mp-756507, 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_LiFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16605900
_cell_length_b   5.42603330
_cell_length_c   7.41552630
_cell_angle_alpha   106.20145203
_cell_angle_beta   108.63036056
_cell_angle_gamma   98.17224855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePHO5
_chemical_formula_sum   'Li2 Fe2 P2 H2 O10'
_cell_volume   182.93962467
_cell_formula_units_Z   2
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  0.74761000  0.39750300  0.82180000  1.0
  Li  Li1  1  0.25239000  0.60249700  0.17820000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.67737300  0.36254400  0.23349000  1.0
  P  P5  1  0.32262700  0.63745600  0.76651000  1.0
  H  H6  1  0.35614500  0.05985700  0.33640600  1.0
  H  H7  1  0.64385500  0.94014300  0.66359400  1.0
  O  O8  1  0.84144400  0.05174300  0.72582600  1.0
  O  O9  1  0.72991100  0.20847100  0.38278300  1.0
  O  O10  1  0.30886900  0.34247600  0.66025700  1.0
  O  O11  1  0.36923400  0.24724200  0.07391600  1.0
  O  O12  1  0.88624800  0.34302900  0.12067800  1.0
  O  O13  1  0.11375200  0.65697100  0.87932200  1.0
  O  O14  1  0.63076600  0.75275800  0.92608400  1.0
  O  O15  1  0.69113100  0.65752400  0.33974300  1.0
  O  O16  1  0.27008900  0.79152900  0.61721700  1.0
  O  O17  1  0.15855600  0.94825700  0.27417400  1.0
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