Li8MnFe7(PO4)12

High-Entropy Materials HEA

MP-ID: mp-1176859 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8MnFe7(PO4)12

MP-ID

mp-1176859

Elements

Sites

Density

2.9386

g/cm³

Volume

927.33

Å³

Cell a

8.6507

Cell b

8.7917

Cell c

12.1930

α Angle

90.07

β Angle

90.02

γ Angle

90.09

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	6.0965	18.0	(0,0,2)
16.09	5.5073	15.6	(1,-1,1)
16.10	5.5047	15.9	(1,-1,-1)
16.11	5.5017	16.4	(1,1,-1)
16.12	5.4967	15.9	(1,1,1)
20.20	4.3958	68.1	(0,2,0)
20.47	4.3382	83.1	(1,-1,2)
20.48	4.3361	83.8	(1,1,-2)
20.48	4.3358	80.7	(1,-1,-2)
20.51	4.3312	82.2	(1,1,2)
20.53	4.3254	85.0	(2,0,0)
21.48	4.1369	7.4	(0,2,-1)
21.50	4.1337	7.2	(0,2,1)
22.90	3.8835	51.9	(2,-1,0)
22.93	3.8787	50.0	(2,1,0)
23.83	3.7340	24.9	(1,-2,1)
23.84	3.7321	25.3	(1,-2,-1)
23.85	3.7302	26.5	(1,2,-1)
23.87	3.7274	26.2	(1,2,1)
24.05	3.7005	27.2	(2,-1,1)
24.05	3.7001	28.6	(2,-1,-1)
24.07	3.6971	28.3	(2,1,-1)
24.08	3.6952	27.1	(2,1,1)
24.19	3.6791	99.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.41333

eV/atom

Energy/atom

-7.49506

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-6.8314

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.3144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8793

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeclzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176859

Reference Citation

The crystal structure and related material properties of Li8MnFe7(PO4)12 were obtained from the Materials Project database (MP-ID: mp-1176859, 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_Li8MnFe7(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65073400
_cell_length_b   8.79167474
_cell_length_c   12.19299782
_cell_angle_alpha   90.06922022
_cell_angle_beta   90.02216553
_cell_angle_gamma   90.08953778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8MnFe7(PO4)12
_chemical_formula_sum   'Li8 Mn1 Fe7 P12 O48'
_cell_volume   927.32973643
_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  0.21697800  0.27808500  0.81852200  1.0
  Li  Li1  1  0.21716500  0.22237300  0.18128500  1.0
  Li  Li2  1  0.28368600  0.77768600  0.68069300  1.0
  Li  Li3  1  0.28257300  0.72167100  0.31868400  1.0
  Li  Li4  1  0.71683700  0.27782800  0.68112500  1.0
  Li  Li5  1  0.71617000  0.22019100  0.31909400  1.0
  Li  Li6  1  0.78289800  0.77783200  0.81852300  1.0
  Li  Li7  1  0.78361500  0.72233200  0.18095700  1.0
  Mn  Mn8  1  0.75258000  0.53847700  0.38837700  1.0
  Fe  Fe9  1  0.24776600  0.04142200  0.38701900  1.0
  Fe  Fe10  1  0.25020800  0.45901000  0.61309600  1.0
  Fe  Fe11  1  0.25023100  0.95856200  0.88661900  1.0
  Fe  Fe12  1  0.24991100  0.54121500  0.11399000  1.0
  Fe  Fe13  1  0.75002200  0.45900200  0.88714400  1.0
  Fe  Fe14  1  0.74975900  0.04055000  0.11312200  1.0
  Fe  Fe15  1  0.75076300  0.96061000  0.61383100  1.0
  P  P16  1  0.03731200  0.74918000  0.49970800  1.0
  P  P17  1  0.46043500  0.25011100  0.00007000  1.0
  P  P18  1  0.54010600  0.74983200  0.99972600  1.0
  P  P19  1  0.95958800  0.25256000  0.50064000  1.0
  P  P20  1  0.10607200  0.60679900  0.85299300  1.0
  P  P21  1  0.10617100  0.89336900  0.14733200  1.0
  P  P22  1  0.39591800  0.39571000  0.35353500  1.0
  P  P23  1  0.39370100  0.10732700  0.64689200  1.0
  P  P24  1  0.60547900  0.89066200  0.35479000  1.0
  P  P25  1  0.60768900  0.60673800  0.64544500  1.0
  P  P26  1  0.89381500  0.39288900  0.14968400  1.0
  P  P27  1  0.89411100  0.10727200  0.85315000  1.0
  O  O28  1  0.05523900  0.36042100  0.57081300  1.0
  O  O29  1  0.05405400  0.14575300  0.42756400  1.0
  O  O30  1  0.07297500  0.10463600  0.84395400  1.0
  O  O31  1  0.07225900  0.39595200  0.15791700  1.0
  O  O32  1  0.14590400  0.83578400  0.41962700  1.0
  O  O33  1  0.14700200  0.66190800  0.57820900  1.0
  O  O34  1  0.15653100  0.56648200  0.96978100  1.0
  O  O35  1  0.15683400  0.93382200  0.03063200  1.0
  O  O36  1  0.16312300  0.76712100  0.81921700  1.0
  O  O37  1  0.16289300  0.73303600  0.18071900  1.0
  O  O38  1  0.17387500  0.48600500  0.77380900  1.0
  O  O39  1  0.17410600  0.01474800  0.22670700  1.0
  O  O40  1  0.32618300  0.98579300  0.72612700  1.0
  O  O41  1  0.32778400  0.51529500  0.27406600  1.0
  O  O42  1  0.34309900  0.23369900  0.31956100  1.0
  O  O43  1  0.33662600  0.26725000  0.68047700  1.0
  O  O44  1  0.34582000  0.43467400  0.46991500  1.0
  O  O45  1  0.34283100  0.06611900  0.53008400  1.0
  O  O46  1  0.35068800  0.16282300  0.92102200  1.0
  O  O47  1  0.35086000  0.33730700  0.07889800  1.0
  O  O48  1  0.42703900  0.89297300  0.34385600  1.0
  O  O49  1  0.42893300  0.60450100  0.65405100  1.0
  O  O50  1  0.44345100  0.85768200  0.92936000  1.0
  O  O51  1  0.44298600  0.64222500  0.07034900  1.0
  O  O52  1  0.55708200  0.35741400  0.92904500  1.0
  O  O53  1  0.55702000  0.14253300  0.07086300  1.0
  O  O54  1  0.57748400  0.39759900  0.34371500  1.0
  O  O55  1  0.57255400  0.10463400  0.65629800  1.0
  O  O56  1  0.64904900  0.66249700  0.92063300  1.0
  O  O57  1  0.64926500  0.83684600  0.07926200  1.0
  O  O58  1  0.65626300  0.93205700  0.47042900  1.0
  O  O59  1  0.65545700  0.56392300  0.52643000  1.0
  O  O60  1  0.66487500  0.76661600  0.67871200  1.0
  O  O61  1  0.66338600  0.72724100  0.32164800  1.0
  O  O62  1  0.67606400  0.48579400  0.72398100  1.0
  O  O63  1  0.67473900  0.00900300  0.27415900  1.0
  O  O64  1  0.82594100  0.98611300  0.77403100  1.0
  O  O65  1  0.82275300  0.51518200  0.22976300  1.0
  O  O66  1  0.83708400  0.26773300  0.82002900  1.0
  O  O67  1  0.83607400  0.23270300  0.18236500  1.0
  O  O68  1  0.84076100  0.43767500  0.03439000  1.0
  O  O69  1  0.84349300  0.06708800  0.96988400  1.0
  O  O70  1  0.85081400  0.34144400  0.41834100  1.0
  O  O71  1  0.84925700  0.16452600  0.57803200  1.0
  O  O72  1  0.92724300  0.89556400  0.15605400  1.0
  O  O73  1  0.92702700  0.60424000  0.84443500  1.0
  O  O74  1  0.94140900  0.85626700  0.56990000  1.0
  O  O75  1  0.94225100  0.64000100  0.42483900  1.0

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