Li2Fe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-849334 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2Fe2(PO4)3

MP-ID

mp-849334

Elements

Sites

Density

2.9266

g/cm³

Volume

931.62

Å³

Cell a

8.6645

Cell b

8.7968

Cell c

12.2228

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.49	6.1114	5.6	(0,0,2)
16.09	5.5101	19.5	(1,1,1)
20.19	4.3984	20.8	(0,2,0)
20.45	4.3430	100.0	(1,1,2)
20.50	4.3322	25.3	(2,0,0)
21.47	4.1386	4.5	(0,2,1)
22.88	3.8865	31.0	(2,1,0)
23.83	3.7345	31.3	(1,2,1)
24.03	3.7038	33.9	(2,1,1)
24.14	3.6870	60.8	(1,0,3)
24.94	3.5700	1.3	(0,2,2)
25.20	3.5343	3.5	(2,0,2)
26.21	3.4004	11.8	(1,1,3)
27.01	3.3008	39.7	(1,2,2)
28.93	3.0865	38.0	(2,2,0)
29.23	3.0557	20.8	(0,0,4)
29.86	2.9925	14.5	(2,2,1)
31.67	2.8256	5.0	(1,2,3)
31.82	2.8122	4.6	(2,1,3)
31.84	2.8108	9.9	(3,0,1)
32.50	2.7551	9.0	(2,2,2)
32.70	2.7386	11.8	(1,1,4)
33.07	2.7085	33.4	(1,3,1)
35.50	2.5286	6.4	(1,3,2)

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Energy Properties

Formation Energy/atom

-2.40209

eV/atom

Energy/atom

-7.47471

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-6.8033

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.4107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.3141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8746

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeduqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849334

Reference Citation

The crystal structure and related material properties of Li2Fe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-849334, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66444900
_cell_length_b   8.79680800
_cell_length_c   12.22283900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe2(PO4)3
_chemical_formula_sum   'Li8 Fe8 P12 O48'
_cell_volume   931.61860723
_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  0.71703200  0.22212800  0.18115300  1.0
  Li  Li1  1  0.71703200  0.27787200  0.81884700  1.0
  Li  Li2  1  0.78296800  0.72212800  0.31884700  1.0
  Li  Li3  1  0.78296800  0.77787200  0.68115300  1.0
  Li  Li4  1  0.21703200  0.22212800  0.31884700  1.0
  Li  Li5  1  0.21703200  0.27787200  0.68115300  1.0
  Li  Li6  1  0.28296800  0.72212800  0.18115300  1.0
  Li  Li7  1  0.28296800  0.77787200  0.81884700  1.0
  Fe  Fe8  1  0.74924300  0.45964300  0.61286200  1.0
  Fe  Fe9  1  0.74924300  0.04035700  0.38713800  1.0
  Fe  Fe10  1  0.75075700  0.54035700  0.11286200  1.0
  Fe  Fe11  1  0.75075700  0.95964300  0.88713800  1.0
  Fe  Fe12  1  0.24924300  0.04035700  0.11286200  1.0
  Fe  Fe13  1  0.24924300  0.45964300  0.88713800  1.0
  Fe  Fe14  1  0.25075700  0.54035700  0.38713800  1.0
  Fe  Fe15  1  0.25075700  0.95964300  0.61286200  1.0
  P  P16  1  0.53960400  0.75000000  0.50000000  1.0
  P  P17  1  0.96039600  0.25000000  0.00000000  1.0
  P  P18  1  0.03960400  0.75000000  0.00000000  1.0
  P  P19  1  0.46039600  0.25000000  0.50000000  1.0
  P  P20  1  0.60568400  0.89325200  0.14711300  1.0
  P  P21  1  0.60568400  0.60674800  0.85288700  1.0
  P  P22  1  0.89431600  0.10674800  0.64711300  1.0
  P  P23  1  0.89431600  0.39325200  0.35288700  1.0
  P  P24  1  0.10568400  0.60674800  0.64711300  1.0
  P  P25  1  0.10568400  0.89325200  0.35288700  1.0
  P  P26  1  0.39431600  0.10674800  0.85288700  1.0
  P  P27  1  0.39431600  0.39325200  0.14711300  1.0
  O  O28  1  0.55667800  0.14283600  0.42877700  1.0
  O  O29  1  0.55667800  0.35716400  0.57122300  1.0
  O  O30  1  0.57279700  0.39552000  0.15597000  1.0
  O  O31  1  0.57279700  0.10448000  0.84403000  1.0
  O  O32  1  0.64701100  0.66247100  0.57962000  1.0
  O  O33  1  0.64701100  0.83752900  0.42038000  1.0
  O  O34  1  0.65622300  0.93396000  0.03066700  1.0
  O  O35  1  0.65622300  0.56604000  0.96933300  1.0
  O  O36  1  0.66217300  0.73248300  0.17978800  1.0
  O  O37  1  0.66217300  0.76751700  0.82021200  1.0
  O  O38  1  0.67458400  0.01394900  0.22568500  1.0
  O  O39  1  0.67458400  0.48605100  0.77431500  1.0
  O  O40  1  0.82541600  0.51394900  0.27431500  1.0
  O  O41  1  0.82541600  0.98605100  0.72568500  1.0
  O  O42  1  0.83782700  0.26751700  0.67978800  1.0
  O  O43  1  0.83782700  0.23248300  0.32021200  1.0
  O  O44  1  0.84377700  0.06604000  0.53066700  1.0
  O  O45  1  0.84377700  0.43396000  0.46933300  1.0
  O  O46  1  0.85298900  0.33752900  0.07962000  1.0
  O  O47  1  0.85298900  0.16247100  0.92038000  1.0
  O  O48  1  0.92720300  0.60448000  0.65597000  1.0
  O  O49  1  0.92720300  0.89552000  0.34403000  1.0
  O  O50  1  0.94332200  0.64283600  0.07122300  1.0
  O  O51  1  0.94332200  0.85716400  0.92877700  1.0
  O  O52  1  0.05667800  0.14283600  0.07122300  1.0
  O  O53  1  0.05667800  0.35716400  0.92877700  1.0
  O  O54  1  0.07279700  0.10448000  0.65597000  1.0
  O  O55  1  0.07279700  0.39552000  0.34403000  1.0
  O  O56  1  0.14701100  0.83752900  0.07962000  1.0
  O  O57  1  0.14701100  0.66247100  0.92038000  1.0
  O  O58  1  0.15622300  0.56604000  0.53066700  1.0
  O  O59  1  0.15622300  0.93396000  0.46933300  1.0
  O  O60  1  0.16217300  0.73248300  0.32021200  1.0
  O  O61  1  0.16217300  0.76751700  0.67978800  1.0
  O  O62  1  0.17458400  0.01394900  0.27431500  1.0
  O  O63  1  0.17458400  0.48605100  0.72568500  1.0
  O  O64  1  0.32541600  0.51394900  0.22568500  1.0
  O  O65  1  0.32541600  0.98605100  0.77431500  1.0
  O  O66  1  0.33782700  0.23248300  0.17978800  1.0
  O  O67  1  0.33782700  0.26751700  0.82021200  1.0
  O  O68  1  0.34377700  0.06604000  0.96933300  1.0
  O  O69  1  0.34377700  0.43396000  0.03066700  1.0
  O  O70  1  0.35298900  0.16247100  0.57962000  1.0
  O  O71  1  0.35298900  0.33752900  0.42038000  1.0
  O  O72  1  0.42720300  0.60448000  0.84403000  1.0
  O  O73  1  0.42720300  0.89552000  0.15597000  1.0
  O  O74  1  0.44332200  0.64283600  0.42877700  1.0
  O  O75  1  0.44332200  0.85716400  0.57122300  1.0

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