Li3Fe2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-766138 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Li3Fe2(PO5)2

MP-ID

mp-766138

Elements

Sites

Density

3.2648

g/cm³

Volume

360.56

Å³

Cell a

6.4412

Cell b

6.4412

Cell c

8.6912

α Angle

90.00

β Angle

90.00

γ Angle

90.71

Space Group

Cmce

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
17.14	5.1747	1.2	(1,0,1)
19.37	4.5827	2.8	(1,-1,0)
19.61	4.5264	5.6	(1,1,0)
20.44	4.3456	67.9	(0,0,2)
22.14	4.0146	1.3	(1,1,1)
24.71	3.6023	36.5	(1,0,2)
27.70	3.2204	100.0	(2,0,0)
34.67	2.5874	65.3	(2,0,2)
37.33	2.4092	2.4	(2,-1,2)
37.59	2.3927	1.7	(2,1,2)
39.32	2.2914	7.0	(2,-2,0)
39.83	2.2632	5.4	(2,2,0)
43.98	2.0588	26.6	(1,0,4)
44.31	2.0443	8.6	(3,-1,0)
44.66	2.0292	7.0	(3,1,0)
44.71	2.0269	6.4	(2,-2,2)
45.17	2.0073	6.1	(2,2,2)
45.92	1.9761	1.2	(3,1,1)
47.22	1.9248	21.0	(3,0,2)
49.58	1.8386	1.3	(3,1,2)
50.68	1.8012	2.2	(2,0,4)
52.67	1.7377	6.2	(2,-1,4)
52.88	1.7315	5.9	(2,1,4)
55.33	1.6603	1.3	(3,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.26847

eV/atom

Energy/atom

-7.14949

eV/atom

Energy above Hull

0.1082

eV/atom

Uncorrected Energy

-6.4800

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

1.3493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.118

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

0.3410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9813

smaller = more stable mixing

VEC

4.059

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.919

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfep aaaeauau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766138

Reference Citation

The crystal structure and related material properties of Li3Fe2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-766138, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3Fe2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44122171
_cell_length_b   6.44122171
_cell_length_c   8.69118400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.70847917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(PO5)2
_chemical_formula_sum   'Li6 Fe4 P4 O20'
_cell_volume   360.56389599
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li4  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li5  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe6  1  0.74261200  0.74261200  0.79749300  1.0
  Fe  Fe7  1  0.75738800  0.75738800  0.29749300  1.0
  Fe  Fe8  1  0.24261200  0.24261200  0.70250700  1.0
  Fe  Fe9  1  0.25738800  0.25738800  0.20250700  1.0
  P  P10  1  0.25272100  0.75272100  0.75000000  1.0
  P  P11  1  0.24727900  0.74727900  0.25000000  1.0
  P  P12  1  0.75272100  0.25272100  0.75000000  1.0
  P  P13  1  0.74727900  0.24727900  0.25000000  1.0
  O  O14  1  0.44455800  0.75886300  0.85727000  1.0
  O  O15  1  0.05486700  0.75272700  0.85197900  1.0
  O  O16  1  0.77392500  0.77392500  0.09567400  1.0
  O  O17  1  0.44513300  0.74727300  0.35197900  1.0
  O  O18  1  0.05544200  0.74113700  0.35727000  1.0
  O  O19  1  0.72607500  0.72607500  0.59567400  1.0
  O  O20  1  0.25886300  0.94455800  0.64273000  1.0
  O  O21  1  0.24727300  0.94513300  0.14802100  1.0
  O  O22  1  0.75272700  0.05486700  0.85197900  1.0
  O  O23  1  0.74113700  0.05544200  0.35727000  1.0
  O  O24  1  0.55544200  0.24113700  0.14273000  1.0
  O  O25  1  0.55486700  0.25272700  0.64802100  1.0
  O  O26  1  0.27392500  0.27392500  0.40432600  1.0
  O  O27  1  0.22607500  0.22607500  0.90432600  1.0
  O  O28  1  0.94513300  0.24727300  0.14802100  1.0
  O  O29  1  0.94455800  0.25886300  0.64273000  1.0
  O  O30  1  0.75886300  0.44455800  0.85727000  1.0
  O  O31  1  0.74727300  0.44513300  0.35197900  1.0
  O  O32  1  0.24113700  0.55544200  0.14273000  1.0
  O  O33  1  0.25272700  0.55486700  0.64802100  1.0

Get direct link