Li4Mn2FeNi3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-1177440 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn2FeNi3(PO4)6

MP-ID

mp-1177440

Elements

Sites

Density

3.3647

g/cm³

Volume

463.61

Å³

Cell a

8.4583

Cell b

8.5569

Cell c

8.5681

α Angle

62.36

β Angle

62.68

γ Angle

62.68

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
14.48	6.1181	2.0	(1,0,1)
14.49	6.1146	3.0	(1,1,0)
20.03	4.4332	100.0	(0,1,-1)
20.05	4.4275	87.3	(1,0,-1)
20.07	4.4244	87.7	(1,-1,0)
20.77	4.2765	18.3	(1,1,2)
20.80	4.2712	18.2	(1,2,1)
21.03	4.2242	17.7	(2,1,1)
23.80	3.7393	50.6	(0,1,2)
23.82	3.7353	52.3	(0,2,1)
23.92	3.7197	52.9	(1,0,2)
23.95	3.7154	50.3	(1,2,0)
24.12	3.6898	49.1	(2,0,1)
24.12	3.6896	51.7	(2,1,0)
24.70	3.6050	9.1	(0,0,2)
24.73	3.6002	9.3	(0,2,0)
24.95	3.5689	8.4	(2,0,0)
28.89	3.0910	11.0	(0,2,2)
29.19	3.0591	8.8	(2,0,2)
29.21	3.0573	9.0	(2,2,0)
31.09	2.8763	9.5	(1,0,-2)
31.10	2.8754	9.4	(0,1,-2)
31.12	2.8736	9.4	(0,2,-1)
31.13	2.8734	9.6	(1,-2,0)

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Energy Properties

Formation Energy/atom

-2.33524

eV/atom

Energy/atom

-7.41060

eV/atom

Energy above Hull

0.0866

eV/atom

Uncorrected Energy

-6.6680

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2576

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4557

J/mol·K

Ω Parameter

0.3867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8900

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7019

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzsra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1177440

Reference Citation

The crystal structure and related material properties of Li4Mn2FeNi3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-1177440, 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_Li4Mn2FeNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45826600
_cell_length_b   8.55694255
_cell_length_c   8.56806068
_cell_angle_alpha   62.36249285
_cell_angle_beta   62.67925987
_cell_angle_gamma   62.67518327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2FeNi3(PO4)6
_chemical_formula_sum   'Li4 Mn2 Fe1 Ni3 P6 O24'
_cell_volume   463.61233045
_cell_formula_units_Z   1
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  0.25215600  0.64649800  0.85188300  1.0
  Li  Li1  1  0.72792700  0.35074000  0.14790200  1.0
  Li  Li2  1  0.35041500  0.14673900  0.72933300  1.0
  Li  Li3  1  0.14747200  0.72570000  0.35079800  1.0
  Mn  Mn4  1  0.98629100  0.00328500  0.99805600  1.0
  Mn  Mn5  1  0.51106600  0.50108100  0.49618000  1.0
  Fe  Fe6  1  0.14830000  0.14852800  0.15430900  1.0
  Ni  Ni7  1  0.85603900  0.85365700  0.85236000  1.0
  Ni  Ni8  1  0.64375500  0.64663500  0.64593400  1.0
  Ni  Ni9  1  0.35403200  0.34931800  0.35227700  1.0
  P  P10  1  0.75219400  0.04476400  0.45470500  1.0
  P  P11  1  0.44744400  0.75033500  0.04287100  1.0
  P  P12  1  0.05181900  0.45635800  0.75339000  1.0
  P  P13  1  0.95023300  0.55092900  0.25284700  1.0
  P  P14  1  0.55230800  0.24979700  0.95193200  1.0
  P  P15  1  0.25140000  0.95124700  0.55259900  1.0
  O  O16  1  0.88753100  0.50090100  0.69710600  1.0
  O  O17  1  0.68928800  0.89083400  0.48601400  1.0
  O  O18  1  0.94662400  0.73574800  0.08661600  1.0
  O  O19  1  0.45614000  0.69241500  0.89457800  1.0
  O  O20  1  0.99079800  0.38853400  0.19106000  1.0
  O  O21  1  0.75649900  0.56567700  0.40598400  1.0
  O  O22  1  0.74441500  0.09584700  0.92549500  1.0
  O  O23  1  0.54427400  0.41485300  0.76696400  1.0
  O  O24  1  0.81888400  0.01102500  0.60647800  1.0
  O  O25  1  0.40183200  0.75410000  0.56908900  1.0
  O  O26  1  0.90556900  0.07394200  0.25341900  1.0
  O  O27  1  0.61065000  0.80983600  0.99463800  1.0
  O  O28  1  0.38949700  0.18205300  0.99905700  1.0
  O  O29  1  0.09918200  0.92520900  0.74800000  1.0
  O  O30  1  0.59685600  0.24360000  0.43145100  1.0
  O  O31  1  0.18587500  0.99225900  0.39283900  1.0
  O  O32  1  0.43219500  0.59398400  0.24047200  1.0
  O  O33  1  0.24790200  0.90659500  0.07781200  1.0
  O  O34  1  0.24907400  0.42800900  0.59482400  1.0
  O  O35  1  0.04029500  0.60399800  0.81377700  1.0
  O  O36  1  0.52968400  0.30998600  0.10647800  1.0
  O  O37  1  0.07307100  0.25586700  0.90772600  1.0
  O  O38  1  0.31584300  0.10444800  0.52622200  1.0
  O  O39  1  0.10517000  0.52166800  0.31952300  1.0

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