Li3Fe4P9O32

High-Entropy Materials HEA

MP-ID: mp-705390 · Space group: P-42_1c (#114)

Materials Project API

Basic Information

Formula

Li3Fe4P9O32

MP-ID

mp-705390

Elements

Sites

Density

2.7764

g/cm³

Volume

1,237.98

Å³

Cell a

13.9454

Cell b

13.9454

Cell c

6.3658

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42_1c

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal P

Stability

Packing Fraction

0.6800

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
8.97	9.8609	17.1	(1,1,0)
12.70	6.9727	40.8	(2,0,0)
14.20	6.2366	30.6	(2,1,0)
15.30	5.7910	92.0	(1,0,1)
17.99	4.9304	14.1	(2,2,0)
18.88	4.7013	26.9	(2,0,1)
19.93	4.4549	36.8	(2,1,1)
20.14	4.4099	1.7	(3,1,0)
22.99	3.8678	100.0	(3,2,0)
24.56	3.6251	36.3	(3,1,1)
26.35	3.3823	8.1	(4,1,0)
26.97	3.3055	14.2	(3,2,1)
27.13	3.2870	30.2	(3,3,0)
28.63	3.1183	58.2	(4,2,0)
29.49	3.0290	80.0	(1,1,2)
29.92	2.9868	1.2	(4,1,1)
30.88	2.8955	1.6	(2,0,2)
31.56	2.8350	22.3	(2,1,2)
31.96	2.8004	18.9	(4,2,1)
32.09	2.7891	8.1	(4,3,0)
34.64	2.5896	2.1	(5,2,0)
34.76	2.5809	10.2	(3,1,2)
35.13	2.5546	8.2	(4,3,1)
35.73	2.5128	11.8	(5,1,1)

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Energy Properties

Formation Energy/atom

-2.32252

eV/atom

Energy/atom

-7.46170

eV/atom

Energy above Hull

0.0853

eV/atom

Uncorrected Energy

-6.8157

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

0.4565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.3856

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.188

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9645

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0192

J/mol·K

Ω Parameter

0.3119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7838

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabunto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-705390

Reference Citation

The crystal structure and related material properties of Li3Fe4P9O32 were obtained from the Materials Project database (MP-ID: mp-705390, 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_Li3Fe4P9O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.94536700
_cell_length_b   13.94536700
_cell_length_c   6.36582100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe4P9O32
_chemical_formula_sum   'Li6 Fe8 P18 O64'
_cell_volume   1237.98196731
_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  0.50000000  0.00000000  0.35569700  1.0
  Li  Li1  1  0.00000000  0.50000000  0.64430300  1.0
  Li  Li2  1  0.00000000  0.50000000  0.14430300  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li4  1  0.50000000  0.00000000  0.85569700  1.0
  Li  Li5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.80279000  0.12050500  0.37618600  1.0
  Fe  Fe7  1  0.69721000  0.62050500  0.12381400  1.0
  Fe  Fe8  1  0.19721000  0.87949500  0.37618600  1.0
  Fe  Fe9  1  0.12050500  0.19721000  0.62381400  1.0
  Fe  Fe10  1  0.30279000  0.37949500  0.12381400  1.0
  Fe  Fe11  1  0.62050500  0.30279000  0.87618600  1.0
  Fe  Fe12  1  0.37949500  0.69721000  0.87618600  1.0
  Fe  Fe13  1  0.87949500  0.80279000  0.62381400  1.0
  P  P14  1  0.74568700  0.60658500  0.63449700  1.0
  P  P15  1  0.60658500  0.25431300  0.36550300  1.0
  P  P16  1  0.10658500  0.24568700  0.13449700  1.0
  P  P17  1  0.94088500  0.30410800  0.38567800  1.0
  P  P18  1  0.80410800  0.44088500  0.88567800  1.0
  P  P19  1  0.25431300  0.39341500  0.63449700  1.0
  P  P20  1  0.30410800  0.05911500  0.61432200  1.0
  P  P21  1  0.24568700  0.89341500  0.86550300  1.0
  P  P22  1  0.69589200  0.94088500  0.61432200  1.0
  P  P23  1  0.00000000  0.00000000  0.50000000  1.0
  P  P24  1  0.75431300  0.10658500  0.86550300  1.0
  P  P25  1  0.44088500  0.19589200  0.11432200  1.0
  P  P26  1  0.55911500  0.80410800  0.11432200  1.0
  P  P27  1  0.50000000  0.50000000  0.00000000  1.0
  P  P28  1  0.05911500  0.69589200  0.38567800  1.0
  P  P29  1  0.19589200  0.55911500  0.88567800  1.0
  P  P30  1  0.89341500  0.75431300  0.13449700  1.0
  P  P31  1  0.39341500  0.74568700  0.36550300  1.0
  O  O32  1  0.68768500  0.60725100  0.43254500  1.0
  O  O33  1  0.33700500  0.83969200  0.37487500  1.0
  O  O34  1  0.76135300  0.34042600  0.85976000  1.0
  O  O35  1  0.99097600  0.25449300  0.57150300  1.0
  O  O36  1  0.44476200  0.08712900  0.10006500  1.0
  O  O37  1  0.93936200  0.93665600  0.65071000  1.0
  O  O38  1  0.34042600  0.23864700  0.14024000  1.0
  O  O39  1  0.50382000  0.77565600  0.33028100  1.0
  O  O40  1  0.31231500  0.39274900  0.43254500  1.0
  O  O41  1  0.58712900  0.94476200  0.60006500  1.0
  O  O42  1  0.49618000  0.22434400  0.33028100  1.0
  O  O43  1  0.60725100  0.31231500  0.56745500  1.0
  O  O44  1  0.56063800  0.43665600  0.84929000  1.0
  O  O45  1  0.18010500  0.86498800  0.68232300  1.0
  O  O46  1  0.86498800  0.81989500  0.31767700  1.0
  O  O47  1  0.73864700  0.84042600  0.64024000  1.0
  O  O48  1  0.56334400  0.56063800  0.15071000  1.0
  O  O49  1  0.15957400  0.73864700  0.35976000  1.0
  O  O50  1  0.81231500  0.10725100  0.06745500  1.0
  O  O51  1  0.06063800  0.06334400  0.65071000  1.0
  O  O52  1  0.27565600  0.00382000  0.83028100  1.0
  O  O53  1  0.84042600  0.26135300  0.35976000  1.0
  O  O54  1  0.65957400  0.76135300  0.14024000  1.0
  O  O55  1  0.43936200  0.56334400  0.84929000  1.0
  O  O56  1  0.10725100  0.18768500  0.93254500  1.0
  O  O57  1  0.77565600  0.49618000  0.66971900  1.0
  O  O58  1  0.91287100  0.44476200  0.89993500  1.0
  O  O59  1  0.05523800  0.58712900  0.39993500  1.0
  O  O60  1  0.06334400  0.93936200  0.34929000  1.0
  O  O61  1  0.99618000  0.27565600  0.16971900  1.0
  O  O62  1  0.55523800  0.91287100  0.10006500  1.0
  O  O63  1  0.00902400  0.74550700  0.57150300  1.0
  O  O64  1  0.31989500  0.36498800  0.81767700  1.0
  O  O65  1  0.50902400  0.75449300  0.92849700  1.0
  O  O66  1  0.25449300  0.00902400  0.42849700  1.0
  O  O67  1  0.93665600  0.06063800  0.34929000  1.0
  O  O68  1  0.66030800  0.16299500  0.87487500  1.0
  O  O69  1  0.83700500  0.66030800  0.12512500  1.0
  O  O70  1  0.36498800  0.68010500  0.18232300  1.0
  O  O71  1  0.41287100  0.05523800  0.60006500  1.0
  O  O72  1  0.81989500  0.13501200  0.68232300  1.0
  O  O73  1  0.08712900  0.55523800  0.89993500  1.0
  O  O74  1  0.74550700  0.99097600  0.42849700  1.0
  O  O75  1  0.13501200  0.18010500  0.31767700  1.0
  O  O76  1  0.26135300  0.15957400  0.64024000  1.0
  O  O77  1  0.00382000  0.72434400  0.16971900  1.0
  O  O78  1  0.18768500  0.89274900  0.06745500  1.0
  O  O79  1  0.39274900  0.68768500  0.56745500  1.0
  O  O80  1  0.33969200  0.83700500  0.87487500  1.0
  O  O81  1  0.94476200  0.41287100  0.39993500  1.0
  O  O82  1  0.22434400  0.50382000  0.66971900  1.0
  O  O83  1  0.75449300  0.49097600  0.07150300  1.0
  O  O84  1  0.49097600  0.24550700  0.92849700  1.0
  O  O85  1  0.16030800  0.33700500  0.62512500  1.0
  O  O86  1  0.89274900  0.81231500  0.93254500  1.0
  O  O87  1  0.66299500  0.16030800  0.37487500  1.0
  O  O88  1  0.68010500  0.63501200  0.81767700  1.0
  O  O89  1  0.23864700  0.65957400  0.85976000  1.0
  O  O90  1  0.16299500  0.33969200  0.12512500  1.0
  O  O91  1  0.24550700  0.50902400  0.07150300  1.0
  O  O92  1  0.43665600  0.43936200  0.15071000  1.0
  O  O93  1  0.72434400  0.99618000  0.83028100  1.0
  O  O94  1  0.83969200  0.66299500  0.62512500  1.0
  O  O95  1  0.63501200  0.31989500  0.18232300  1.0

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