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LiFePO5

High-Entropy Materials HEA

MP-ID: mp-758919 · Space group: C2/c (#15)

Basic Information

Formula
LiFePO5
MP-ID
mp-758919
Elements
4
Sites
32
Density
3.2741
g/cm³
Volume
352.50
ų
Cell a
7.1653
Å
Cell b
7.1653
Å
Cell c
10.7095
Å
α Angle
70.03
°
β Angle
70.03
°
γ Angle
43.58
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
17.81 4.9796 35.3 (0,0,2)
18.15 4.8874 2.2 (1,0,0)
18.31 4.8461 12.3 (1,1,2)
19.03 4.6636 34.3 (1,0,1)
21.38 4.1553 27.8 (1,0,-1)
23.58 3.7727 20.8 (1,0,2)
26.18 3.4043 12.9 (2,1,1)
26.79 3.3273 17.6 (1,1,-2)
27.36 3.2597 79.5 (2,1,0)
27.36 3.2594 100.0 (1,0,-2)
27.80 3.2095 74.1 (2,2,2)
28.02 3.1841 6.8 (2,1,2)
28.86 3.0935 5.2 (2,2,0)
30.27 2.9527 11.5 (1,0,3)
31.25 2.8619 6.8 (2,1,-1)
32.42 2.7614 7.2 (2,1,3)
33.49 2.6755 9.5 (1,1,4)
33.69 2.6600 9.5 (1,-1,0)
34.80 2.5776 6.2 (1,0,-3)
36.07 2.4898 1.2 (0,0,4)
36.78 2.4437 1.4 (2,0,0)
37.10 2.4236 2.1 (2,1,-2)
38.06 2.3646 2.6 (3,2,1)
38.10 2.3619 2.3 (3,2,2)
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Energy Properties

Formation Energy/atom
-2.16505
eV/atom
Energy/atom
-7.23183
eV/atom
Energy above Hull
0.1063
eV/atom
Uncorrected Energy
-6.5205
eV/atom
Volume/atom
11.02
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
16.0025
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.045400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
0.3849
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.930%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9130
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.278
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758919
Reference Citation

The crystal structure and related material properties of LiFePO5 were obtained from the Materials Project database (MP-ID: mp-758919, 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_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16529038
_cell_length_b   7.16529038
_cell_length_c   10.70953351
_cell_angle_alpha   70.03426359
_cell_angle_beta   70.03426359
_cell_angle_gamma   43.58318299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePO5
_chemical_formula_sum   'Li4 Fe4 P4 O20'
_cell_volume   352.50403178
_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  0.98977700  0.01022300  0.75000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.01022300  0.98977700  0.25000000  1.0
  Li  Li3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.00000000  0.50000000  0.50000000  1.0
  P  P8  1  0.61873400  0.62942800  0.81596000  1.0
  P  P9  1  0.62942800  0.61873400  0.31596000  1.0
  P  P10  1  0.38126600  0.37057200  0.18404000  1.0
  P  P11  1  0.37057200  0.38126600  0.68404000  1.0
  O  O12  1  0.31032800  0.31763900  0.83658200  1.0
  O  O13  1  0.68980100  0.71191800  0.89631500  1.0
  O  O14  1  0.16270500  0.09202300  0.04176200  1.0
  O  O15  1  0.30901800  0.79116100  0.85260500  1.0
  O  O16  1  0.80248800  0.31676400  0.85331700  1.0
  O  O17  1  0.83729500  0.90797700  0.95823800  1.0
  O  O18  1  0.68967200  0.68236100  0.16341800  1.0
  O  O19  1  0.31019900  0.28808200  0.10368500  1.0
  O  O20  1  0.79116100  0.30901800  0.35260500  1.0
  O  O21  1  0.31676400  0.80248800  0.35331700  1.0
  O  O22  1  0.69098200  0.20883900  0.14739500  1.0
  O  O23  1  0.19751200  0.68323600  0.14668300  1.0
  O  O24  1  0.31763900  0.31032800  0.33658200  1.0
  O  O25  1  0.71191800  0.68980100  0.39631500  1.0
  O  O26  1  0.09202300  0.16270500  0.54176200  1.0
  O  O27  1  0.20883900  0.69098200  0.64739500  1.0
  O  O28  1  0.68323600  0.19751200  0.64668300  1.0
  O  O29  1  0.90797700  0.83729500  0.45823800  1.0
  O  O30  1  0.28808200  0.31019900  0.60368500  1.0
  O  O31  1  0.68236100  0.68967200  0.66341800  1.0
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