Li4MnFe3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-807965 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4MnFe3(PO4)4

MP-ID

mp-807965

Elements

Sites

Density

3.4274

g/cm³

Volume

610.58

Å³

Cell a

10.5170

Cell b

7.7405

Cell c

7.7296

α Angle

103.99

β Angle

90.05

γ Angle

90.08

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
16.81	5.2740	73.6	(1,-1,1)
16.86	5.2585	14.9	(2,0,0)
20.49	4.3355	46.3	(1,1,1)
20.60	4.3111	47.7	(2,-1,0)
20.64	4.3043	45.6	(2,1,0)
23.69	3.7554	22.7	(0,2,0)
23.73	3.7502	6.0	(0,0,2)
23.82	3.7355	33.6	(0,1,-2)
25.27	3.5244	10.2	(1,-2,1)
25.29	3.5222	9.6	(1,2,-1)
29.07	3.0715	19.6	(0,1,2)
29.20	3.0585	3.7	(2,-2,0)
29.23	3.0552	100.0	(2,0,-2)
29.25	3.0537	3.9	(2,2,0)
29.27	3.0514	2.0	(2,0,2)
29.31	3.0474	3.6	(0,2,-2)
29.33	3.0446	18.8	(2,-1,2)
29.39	3.0392	9.3	(3,-1,1)
29.40	3.0385	21.3	(3,1,-1)
30.28	2.9518	5.4	(1,-2,-1)
30.31	2.9488	5.5	(1,2,1)
31.66	2.8259	16.5	(3,-1,-1)
31.72	2.8208	7.3	(3,1,1)
33.82	2.6502	13.3	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.85982

eV/atom

Energy/atom

-5.96829

eV/atom

Energy above Hull

1.6585

eV/atom

Uncorrected Energy

-5.2744

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

0.7350

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.3443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9488

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.615

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzfp aaabxdho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807965

Reference Citation

The crystal structure and related material properties of Li4MnFe3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-807965, 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_Li4MnFe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.51703300
_cell_length_b   7.74046351
_cell_length_c   7.72961666
_cell_angle_alpha   103.98916375
_cell_angle_beta   90.05412608
_cell_angle_gamma   90.07980220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnFe3(PO4)4
_chemical_formula_sum   'Li8 Mn2 Fe6 P8 O32'
_cell_volume   610.57912170
_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  0.75048500  0.50051100  0.74983900  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.24951500  0.49948900  0.25016100  1.0
  Li  Li3  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li4  1  0.75037200  0.99948500  0.25003100  1.0
  Li  Li5  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li6  1  0.24962800  0.00051500  0.74996900  1.0
  Li  Li7  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn8  1  0.38529000  0.71758100  0.63576100  1.0
  Mn  Mn9  1  0.61471000  0.28241900  0.36423900  1.0
  Fe  Fe10  1  0.38720700  0.78260700  0.13700000  1.0
  Fe  Fe11  1  0.88760300  0.78257300  0.63786300  1.0
  Fe  Fe12  1  0.88697800  0.71756300  0.13657100  1.0
  Fe  Fe13  1  0.11302200  0.28243700  0.86342900  1.0
  Fe  Fe14  1  0.61279300  0.21739300  0.86300000  1.0
  Fe  Fe15  1  0.11239700  0.21742700  0.36213700  1.0
  P  P16  1  0.66736400  0.90493000  0.91739600  1.0
  P  P17  1  0.16465800  0.90572100  0.41461300  1.0
  P  P18  1  0.66874600  0.59660600  0.41660700  1.0
  P  P19  1  0.16631700  0.59552500  0.91841400  1.0
  P  P20  1  0.83368300  0.40447500  0.08158600  1.0
  P  P21  1  0.33125400  0.40339400  0.58339300  1.0
  P  P22  1  0.83534200  0.09427900  0.58538700  1.0
  P  P23  1  0.33263600  0.09507000  0.08260400  1.0
  O  O24  1  0.27125900  0.95795300  0.02112400  1.0
  O  O25  1  0.77237200  0.95763000  0.52237000  1.0
  O  O26  1  0.00361300  0.90219100  0.25368700  1.0
  O  O27  1  0.50553700  0.90203900  0.75570100  1.0
  O  O28  1  0.63194100  0.83458100  0.08485200  1.0
  O  O29  1  0.33316900  0.83572100  0.37956900  1.0
  O  O30  1  0.83493000  0.83460600  0.88209500  1.0
  O  O31  1  0.12971100  0.83582900  0.58298700  1.0
  O  O32  1  0.33640600  0.66515600  0.88749600  1.0
  O  O33  1  0.13039300  0.66503200  0.08653900  1.0
  O  O34  1  0.63729100  0.66600500  0.58625600  1.0
  O  O35  1  0.83651100  0.66583000  0.38007500  1.0
  O  O36  1  0.50550200  0.59917500  0.25684200  1.0
  O  O37  1  0.00659400  0.59939900  0.75550100  1.0
  O  O38  1  0.27054400  0.54074200  0.52221800  1.0
  O  O39  1  0.77289300  0.54200000  0.02121300  1.0
  O  O40  1  0.72945600  0.45925800  0.47778200  1.0
  O  O41  1  0.22710700  0.45800000  0.97878700  1.0
  O  O42  1  0.49449800  0.40082500  0.74315800  1.0
  O  O43  1  0.99340600  0.40060100  0.24449900  1.0
  O  O44  1  0.86960700  0.33496800  0.91346100  1.0
  O  O45  1  0.66359400  0.33484400  0.11250400  1.0
  O  O46  1  0.36270900  0.33399500  0.41374400  1.0
  O  O47  1  0.16348900  0.33417000  0.61992500  1.0
  O  O48  1  0.66683100  0.16427900  0.62043100  1.0
  O  O49  1  0.36805900  0.16541900  0.91514800  1.0
  O  O50  1  0.87028900  0.16417100  0.41701300  1.0
  O  O51  1  0.16507000  0.16539400  0.11790500  1.0
  O  O52  1  0.99638700  0.09780900  0.74631300  1.0
  O  O53  1  0.49446300  0.09796100  0.24429900  1.0
  O  O54  1  0.72874100  0.04204700  0.97887600  1.0
  O  O55  1  0.22762800  0.04237000  0.47763000  1.0

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