LiFe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1101524 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

LiFe2(PO4)3

MP-ID

mp-1101524

Elements

Sites

Density

2.9034

g/cm³

Volume

923.21

Å³

Cell a

8.6820

Cell b

8.6451

Cell c

12.3002

α Angle

89.86

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.40	6.1501	23.9	(0,0,2)
14.46	6.1260	35.3	(1,1,0)
20.44	4.3440	61.9	(1,1,2)
20.46	4.3410	35.8	(2,0,0)
20.48	4.3365	93.8	(1,1,-2)
20.55	4.3225	53.8	(0,2,0)
24.00	3.7074	98.1	(1,0,3)
24.06	3.6986	100.0	(2,1,-1)
24.10	3.6935	98.5	(1,2,1)
25.11	3.5465	2.0	(2,0,2)
25.15	3.5405	1.2	(0,2,2)
25.21	3.5324	7.5	(0,2,-2)
29.04	3.0751	33.3	(0,0,4)
29.15	3.0630	62.6	(2,2,0)
31.74	2.8195	15.8	(2,1,3)
31.76	2.8172	13.6	(1,2,3)
31.76	2.8171	15.9	(3,0,1)
32.61	2.7463	33.9	(1,1,-4)
32.68	2.7399	30.8	(2,2,-2)
32.74	2.7350	29.1	(1,3,0)
35.78	2.5093	17.7	(2,0,4)
35.79	2.5086	20.2	(0,2,4)
35.82	2.5069	39.2	(3,1,2)
35.84	2.5054	17.0	(3,1,-2)

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Energy Properties

Formation Energy/atom

-2.24814

eV/atom

Energy/atom

-7.49652

eV/atom

Energy above Hull

0.0792

eV/atom

Uncorrected Energy

-6.7879

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9634

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.003210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.3950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7811

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadwtsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101524

Reference Citation

The crystal structure and related material properties of LiFe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1101524, 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

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Raw CIF Data

# generated using pymatgen
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68198800
_cell_length_b   8.64506400
_cell_length_c   12.30022900
_cell_angle_alpha   89.85946012
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(PO4)3
_chemical_formula_sum   'Li4 Fe8 P12 O48'
_cell_volume   923.20741628
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.49804500  0.78457700  0.85408200  1.0
  Fe  Fe5  1  0.00166700  0.28441400  0.35829000  1.0
  Fe  Fe6  1  0.99833300  0.28441400  0.85829000  1.0
  Fe  Fe7  1  0.00166700  0.71558600  0.14171000  1.0
  Fe  Fe8  1  0.50195500  0.21542300  0.14591800  1.0
  Fe  Fe9  1  0.49804500  0.21542300  0.64591800  1.0
  Fe  Fe10  1  0.50195500  0.78457700  0.35408200  1.0
  Fe  Fe11  1  0.99833300  0.71558600  0.64171000  1.0
  P  P12  1  0.20369800  0.00000000  0.75000000  1.0
  P  P13  1  0.79630200  0.00000000  0.25000000  1.0
  P  P14  1  0.85476000  0.35210600  0.60360900  1.0
  P  P15  1  0.29148100  0.50000000  0.75000000  1.0
  P  P16  1  0.64271000  0.84855600  0.60532300  1.0
  P  P17  1  0.35729000  0.84855600  0.10532300  1.0
  P  P18  1  0.14524000  0.35210600  0.10360900  1.0
  P  P19  1  0.14524000  0.64789400  0.39639100  1.0
  P  P20  1  0.70851900  0.50000000  0.25000000  1.0
  P  P21  1  0.35729000  0.15144400  0.39467700  1.0
  P  P22  1  0.64271000  0.15144400  0.89467700  1.0
  P  P23  1  0.85476000  0.64789400  0.89639100  1.0
  O  O24  1  0.82067600  0.85531100  0.58973800  1.0
  O  O25  1  0.30231700  0.12453000  0.69443600  1.0
  O  O26  1  0.80805200  0.61802700  0.18807100  1.0
  O  O27  1  0.09406800  0.71614100  0.28701900  1.0
  O  O28  1  0.06979600  0.24904800  0.01474400  1.0
  O  O29  1  0.17932400  0.14468900  0.41026200  1.0
  O  O30  1  0.39730200  0.57257300  0.83810900  1.0
  O  O31  1  0.42314200  0.25098900  0.48929700  1.0
  O  O32  1  0.17932400  0.85531100  0.08973800  1.0
  O  O33  1  0.30231700  0.87547000  0.80556400  1.0
  O  O34  1  0.90144700  0.07040600  0.33971400  1.0
  O  O35  1  0.58451000  0.01575700  0.60363800  1.0
  O  O36  1  0.67712000  0.65513400  0.91360000  1.0
  O  O37  1  0.09855300  0.07040600  0.83971400  1.0
  O  O38  1  0.41549000  0.01575700  0.10363800  1.0
  O  O39  1  0.82067600  0.14468900  0.91026200  1.0
  O  O40  1  0.32288000  0.65513400  0.41360000  1.0
  O  O41  1  0.90593200  0.28385900  0.71298100  1.0
  O  O42  1  0.58451000  0.98424300  0.89636200  1.0
  O  O43  1  0.41549000  0.98424300  0.39636200  1.0
  O  O44  1  0.40569800  0.76408400  0.21016100  1.0
  O  O45  1  0.10302300  0.47591000  0.40716400  1.0
  O  O46  1  0.67712000  0.34486600  0.58640000  1.0
  O  O47  1  0.89697700  0.52409000  0.59283600  1.0
  O  O48  1  0.60269800  0.57257300  0.33810900  1.0
  O  O49  1  0.57685800  0.74901100  0.51070300  1.0
  O  O50  1  0.06979600  0.75095200  0.48525600  1.0
  O  O51  1  0.93020400  0.24904800  0.51474400  1.0
  O  O52  1  0.09406800  0.28385900  0.21298100  1.0
  O  O53  1  0.32288000  0.34486600  0.08640000  1.0
  O  O54  1  0.69768300  0.87547000  0.30556400  1.0
  O  O55  1  0.40569800  0.23591600  0.28983900  1.0
  O  O56  1  0.59430200  0.23591600  0.78983900  1.0
  O  O57  1  0.09855300  0.92959400  0.66028600  1.0
  O  O58  1  0.42314200  0.74901100  0.01070300  1.0
  O  O59  1  0.10302300  0.52409000  0.09283600  1.0
  O  O60  1  0.93020400  0.75095200  0.98525600  1.0
  O  O61  1  0.90593200  0.71614100  0.78701900  1.0
  O  O62  1  0.89697700  0.47591000  0.90716400  1.0
  O  O63  1  0.57685800  0.25098900  0.98929700  1.0
  O  O64  1  0.60269800  0.42742700  0.16189100  1.0
  O  O65  1  0.39730200  0.42742700  0.66189100  1.0
  O  O66  1  0.59430200  0.76408400  0.71016100  1.0
  O  O67  1  0.69768300  0.12453000  0.19443600  1.0
  O  O68  1  0.80805200  0.38197300  0.31192900  1.0
  O  O69  1  0.19194800  0.61802700  0.68807100  1.0
  O  O70  1  0.19194800  0.38197300  0.81192900  1.0
  O  O71  1  0.90144700  0.92959400  0.16028600  1.0

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