Li2Fe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-762856 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Li2Fe(PO4)2

MP-ID

mp-762856

Elements

Sites

Density

2.8971

g/cm³

Volume

297.67

Å³

Cell a

5.1285

Cell b

5.1285

Cell c

13.9762

α Angle

82.69

β Angle

82.69

γ Angle

54.91

Space Group

Point Group

Crystal System

Monoclinic

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
12.80	6.9158	75.0	(0,0,2)
19.71	4.5038	6.0	(1,1,0)
21.22	4.1870	2.8	(1,0,0)
21.95	4.0490	3.3	(1,1,2)
24.10	3.6925	100.0	(1,0,2)
25.10	3.5485	50.3	(1,1,-2)
25.59	3.4804	3.7	(1,0,-2)
25.76	3.4579	2.0	(0,0,4)
29.76	3.0016	1.1	(1,0,-3)
30.24	2.9552	12.2	(1,1,4)
32.46	2.7580	30.2	(1,0,4)
34.73	2.5830	4.9	(1,0,-4)
34.91	2.5704	4.9	(1,1,-4)
35.21	2.5486	3.3	(2,1,1)
35.41	2.5348	35.7	(2,1,0)
36.24	2.4789	5.2	(2,1,2)
36.81	2.4414	7.7	(2,1,-1)
37.76	2.3823	22.2	(1,0,5)
38.06	2.3645	2.9	(1,-1,0)
39.31	2.2920	2.4	(2,1,-2)
40.31	2.2373	5.3	(1,-1,2)
41.36	2.1830	6.1	(1,1,6)
41.54	2.1737	1.0	(2,1,4)
42.74	2.1157	5.0	(2,1,-3)

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Energy Properties

Formation Energy/atom

-2.37131

eV/atom

Energy/atom

-7.19458

eV/atom

Energy above Hull

0.0871

eV/atom

Uncorrected Energy

-6.5983

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

2.7252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0105

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.2328

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9425

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwqbf aaadzfnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762856

Reference Citation

The crystal structure and related material properties of Li2Fe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-762856, 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_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12847640
_cell_length_b   5.12847640
_cell_length_c   13.97620254
_cell_angle_alpha   82.68715130
_cell_angle_beta   82.68715130
_cell_angle_gamma   54.90905958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(PO4)2
_chemical_formula_sum   'Li4 Fe2 P4 O16'
_cell_volume   297.66817973
_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  0.67953800  0.64206200  0.33907500  1.0
  Li  Li1  1  0.64206200  0.67953800  0.83907500  1.0
  Li  Li2  1  0.96053800  0.02715500  0.74413900  1.0
  Li  Li3  1  0.02715500  0.96053800  0.24413900  1.0
  Fe  Fe4  1  0.02189000  0.99128700  0.50896000  1.0
  Fe  Fe5  1  0.99128700  0.02189000  0.00896000  1.0
  P  P6  1  0.67046500  0.65125800  0.11665900  1.0
  P  P7  1  0.65125800  0.67046500  0.61665900  1.0
  P  P8  1  0.35041300  0.33195900  0.38604800  1.0
  P  P9  1  0.33195900  0.35041300  0.88604800  1.0
  O  O10  1  0.84296200  0.27797900  0.12627400  1.0
  O  O11  1  0.78344100  0.43981100  0.53438400  1.0
  O  O12  1  0.79302900  0.49583900  0.71257000  1.0
  O  O13  1  0.93870500  0.70687500  0.08757700  1.0
  O  O14  1  0.70687500  0.93870500  0.58757700  1.0
  O  O15  1  0.49583900  0.79302900  0.21257000  1.0
  O  O16  1  0.43981100  0.78344100  0.03438400  1.0
  O  O17  1  0.70580300  0.21003700  0.36223600  1.0
  O  O18  1  0.27797900  0.84296200  0.62627400  1.0
  O  O19  1  0.55816700  0.22818300  0.96904500  1.0
  O  O20  1  0.53340700  0.12478600  0.80439400  1.0
  O  O21  1  0.33438500  0.03712500  0.41641100  1.0
  O  O22  1  0.03712500  0.33438500  0.91641100  1.0
  O  O23  1  0.12478600  0.53340700  0.30439400  1.0
  O  O24  1  0.22818300  0.55816700  0.46904500  1.0
  O  O25  1  0.21003700  0.70580300  0.86223600  1.0

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