Li4FeNi5(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766569 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4FeNi5(PO4)6

MP-ID

mp-766569

Elements

Sites

Density

3.5137

g/cm³

Volume

447.50

Å³

Cell a

8.3310

Cell b

8.3960

Cell c

8.4104

α Angle

63.25

β Angle

63.44

γ Angle

63.58

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
14.53	6.0952	2.2	(0,1,1)
14.63	6.0551	7.9	(1,0,1)
14.67	6.0380	7.4	(1,1,0)
20.15	4.4063	100.0	(0,1,-1)
20.15	4.4060	89.7	(1,-1,0)
20.18	4.4010	90.1	(1,0,-1)
21.19	4.1933	13.3	(1,1,2)
21.22	4.1862	13.5	(1,2,1)
21.38	4.1557	12.2	(2,1,1)
24.11	3.6908	45.7	(0,1,2)
24.12	3.6893	45.0	(0,2,1)
24.19	3.6790	44.3	(1,0,2)
24.25	3.6703	44.9	(1,2,0)
24.32	3.6596	45.0	(2,0,1)
24.37	3.6526	43.9	(2,1,0)
24.93	3.5718	12.1	(0,0,2)
24.94	3.5700	12.2	(0,2,0)
25.10	3.5483	10.8	(2,0,0)
26.78	3.3293	1.7	(2,2,2)
29.31	3.0476	6.8	(0,2,2)
29.50	3.0275	5.5	(2,0,2)
29.59	3.0190	5.4	(2,2,0)
31.29	2.8583	7.9	(1,-2,0)
31.32	2.8562	8.4	(0,1,-2)

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Energy Properties

Formation Energy/atom

-2.22804

eV/atom

Energy/atom

-7.13430

eV/atom

Energy above Hull

0.0873

eV/atom

Uncorrected Energy

-6.3481

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031280

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

1.1735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7563

J/mol·K

Ω Parameter

0.4032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8687

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7291

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzlbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766569

Reference Citation

The crystal structure and related material properties of Li4FeNi5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766569, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4FeNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33095700
_cell_length_b   8.39599640
_cell_length_c   8.41041421
_cell_angle_alpha   63.25094261
_cell_angle_beta   63.44243248
_cell_angle_gamma   63.58182306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4FeNi5(PO4)6
_chemical_formula_sum   'Li4 Fe1 Ni5 P6 O24'
_cell_volume   447.49519432
_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  0.74744600  0.14558000  0.35613700  1.0
  Li  Li1  1  0.26450200  0.85423700  0.64528900  1.0
  Li  Li2  1  0.64462000  0.26373400  0.85484100  1.0
  Li  Li3  1  0.85474600  0.64461000  0.26505600  1.0
  Fe  Fe4  1  0.85100200  0.84943200  0.85168100  1.0
  Ni  Ni5  1  0.00784900  0.00243200  0.99698800  1.0
  Ni  Ni6  1  0.35795900  0.35636700  0.35677000  1.0
  Ni  Ni7  1  0.49353000  0.50250400  0.49885900  1.0
  Ni  Ni8  1  0.14257000  0.14446100  0.14498400  1.0
  Ni  Ni9  1  0.64549400  0.64649300  0.64846000  1.0
  P  P10  1  0.05597200  0.74687000  0.44583800  1.0
  P  P11  1  0.44254400  0.05207100  0.75145400  1.0
  P  P12  1  0.74921700  0.44476700  0.05199500  1.0
  P  P13  1  0.24934300  0.54768800  0.95321600  1.0
  P  P14  1  0.55239600  0.95431500  0.25032000  1.0
  P  P15  1  0.94793200  0.24872400  0.54609000  1.0
  O  O16  1  0.47266200  0.89590400  0.68403700  1.0
  O  O17  1  0.68010000  0.47468900  0.89778500  1.0
  O  O18  1  0.89815600  0.67849900  0.47625000  1.0
  O  O19  1  0.05366300  0.91199500  0.25801400  1.0
  O  O20  1  0.01296000  0.81578200  0.60791400  1.0
  O  O21  1  0.25081200  0.59830200  0.43142000  1.0
  O  O22  1  0.24863000  0.07235700  0.90365600  1.0
  O  O23  1  0.45105000  0.24061900  0.58963100  1.0
  O  O24  1  0.17984500  0.39213300  0.98848200  1.0
  O  O25  1  0.60305000  0.42879200  0.25174200  1.0
  O  O26  1  0.09654100  0.74912900  0.92937500  1.0
  O  O27  1  0.38949500  0.00054700  0.18758700  1.0
  O  O28  1  0.60549600  0.00808300  0.82269400  1.0
  O  O29  1  0.89868900  0.24626900  0.07436300  1.0
  O  O30  1  0.40078200  0.56806100  0.75312700  1.0
  O  O31  1  0.82056200  0.60446700  0.01121900  1.0
  O  O32  1  0.56838800  0.75403400  0.40294300  1.0
  O  O33  1  0.75374300  0.92528600  0.09448500  1.0
  O  O34  1  0.74869300  0.40317800  0.57216100  1.0
  O  O35  1  0.96317300  0.18301200  0.39622600  1.0
  O  O36  1  0.92936000  0.09457000  0.74802000  1.0
  O  O37  1  0.11159100  0.30975400  0.50123700  1.0
  O  O38  1  0.31665800  0.51224200  0.10887500  1.0
  O  O39  1  0.53877600  0.10501200  0.31377800  1.0

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