Li8Mn6(FeO6)3

High-Entropy Materials HEA

MP-ID: mp-758917 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Li8Mn6(FeO6)3

MP-ID

mp-758917

Elements

Sites

Density

3.9695

g/cm³

Volume

703.36

Å³

Cell a

8.9661

Cell b

8.9661

Cell c

10.1652

α Angle

88.71

β Angle

91.29

γ Angle

59.50

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

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
17.47	5.0774	100.0	(0,0,0,2)
34.57	2.5948	8.0	(3,3,-6,0)
35.36	2.5387	4.4	(0,0,0,4)
35.66	2.5180	14.7	(3,0,-3,-1)
35.71	2.5141	1.7	(3,3,-6,1)
36.36	2.4711	16.6	(3,0,-3,1)
38.60	2.3326	3.6	(3,0,-3,-2)
38.98	2.3106	20.4	(3,3,-6,2)
39.90	2.2595	4.4	(3,0,-3,2)
43.32	2.0885	19.8	(3,0,-3,-3)
43.97	2.0594	1.8	(3,3,-6,3)
43.97	2.0594	1.8	(3,3,-6,-3)
45.09	2.0105	17.9	(3,0,-3,3)
50.28	1.8146	12.7	(3,3,-6,4)
54.19	1.6925	1.4	(0,0,0,6)
56.62	1.6257	9.6	(3,0,-3,-5)
59.05	1.5644	8.7	(3,0,-3,5)
62.65	1.4829	4.6	(3,6,-9,1)
62.65	1.4829	4.6	(6,3,-9,-1)
62.72	1.4814	5.2	(3,-3,0,0)
63.11	1.4731	7.5	(6,3,-9,1)
64.75	1.4398	2.8	(3,-3,0,-2)
65.89	1.4176	2.6	(3,3,-6,6)
65.89	1.4176	2.6	(3,3,-6,-6)

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Energy Properties

Formation Energy/atom

-1.96095

eV/atom

Energy/atom

-7.23857

eV/atom

Energy above Hull

0.1166

eV/atom

Uncorrected Energy

-6.4060

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

76.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.108050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.514

Element Family

Metalloid-Nonmetal

Solute Fraction

0.486

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1922

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9123

J/mol·K

Ω Parameter

1.4805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0810

smaller = more stable mixing

VEC

4.171

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.666

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8600

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzpm aaaecspj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758917

Reference Citation

The crystal structure and related material properties of Li8Mn6(FeO6)3 were obtained from the Materials Project database (MP-ID: mp-758917, 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_Li8Mn6(FeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96609038
_cell_length_b   8.96609071
_cell_length_c   10.16524064
_cell_angle_alpha   88.70768254
_cell_angle_beta   91.29231217
_cell_angle_gamma   59.49653372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn6(FeO6)3
_chemical_formula_sum   'Li16 Mn12 Fe6 O36'
_cell_volume   703.36334945
_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  0.84164700  0.74082500  0.24542000  1.0
  Li  Li1  1  0.80556200  0.08734400  0.23080600  1.0
  Li  Li2  1  0.77526700  0.43291100  0.21999600  1.0
  Li  Li3  1  0.75202500  0.03891000  0.72101000  1.0
  Li  Li4  1  0.73375600  0.39140000  0.71999600  1.0
  Li  Li5  1  0.55251900  0.90627500  0.77338400  1.0
  Li  Li6  1  0.46172400  0.76896500  0.22830000  1.0
  Li  Li7  1  0.42584200  0.32502000  0.74542000  1.0
  Li  Li8  1  0.46205600  0.10355600  0.22905900  1.0
  Li  Li9  1  0.39770100  0.70494300  0.72830000  1.0
  Li  Li10  1  0.26039200  0.61414800  0.27338400  1.0
  Li  Li11  1  0.15276200  0.07030900  0.23649100  1.0
  Li  Li12  1  0.12775600  0.41464100  0.22101000  1.0
  Li  Li13  1  0.09635700  0.01390500  0.73649100  1.0
  Li  Li14  1  0.07932300  0.36110500  0.73080600  1.0
  Li  Li15  1  0.06311000  0.70461000  0.72905900  1.0
  Mn  Mn16  1  0.99903400  0.33301600  0.00127300  1.0
  Mn  Mn17  1  0.83336400  0.50648800  0.50011000  1.0
  Mn  Mn18  1  0.83365100  0.16763200  0.50127300  1.0
  Mn  Mn19  1  0.66017900  0.33330200  0.00011000  1.0
  Mn  Mn20  1  0.67074000  0.00044500  0.00163400  1.0
  Mn  Mn21  1  0.49845700  0.16395500  0.49796800  1.0
  Mn  Mn22  1  0.50036200  0.83430600  0.49643700  1.0
  Mn  Mn23  1  0.33843400  0.00553900  0.99514700  1.0
  Mn  Mn24  1  0.33236000  0.66630500  0.99643700  1.0
  Mn  Mn25  1  0.16112800  0.82823300  0.49514700  1.0
  Mn  Mn26  1  0.16622100  0.49592600  0.50163400  1.0
  Mn  Mn27  1  0.00271100  0.66821000  0.99796800  1.0
  Fe  Fe28  1  0.83401800  0.83474400  0.50406500  1.0
  Fe  Fe29  1  0.67179900  0.66240700  0.98917600  1.0
  Fe  Fe30  1  0.50426000  0.49486800  0.48917600  1.0
  Fe  Fe31  1  0.33192200  0.33264900  0.00406500  1.0
  Fe  Fe32  1  0.16846400  0.16065300  0.49903400  1.0
  Fe  Fe33  1  0.00601400  0.99820300  0.99903400  1.0
  O  O34  1  0.96289500  0.58917700  0.60658200  1.0
  O  O35  1  0.93746600  0.28716400  0.60894600  1.0
  O  O36  1  0.97040600  0.92325400  0.61692400  1.0
  O  O37  1  0.88546200  0.53856200  0.11391600  1.0
  O  O38  1  0.87950300  0.22920000  0.10894600  1.0
  O  O39  1  0.88083500  0.88229200  0.10810300  1.0
  O  O40  1  0.75354900  0.44407600  0.89521900  1.0
  O  O41  1  0.76223300  0.11943300  0.90079500  1.0
  O  O42  1  0.77598700  0.79339500  0.89622600  1.0
  O  O43  1  0.72259000  0.41311800  0.39521900  1.0
  O  O44  1  0.71477200  0.07192900  0.40017800  1.0
  O  O45  1  0.71946000  0.72237700  0.39848700  1.0
  O  O46  1  0.62810500  0.28120400  0.61391600  1.0
  O  O47  1  0.61574800  0.61084600  0.60050100  1.0
  O  O48  1  0.61389200  0.96066500  0.61100500  1.0
  O  O49  1  0.57748900  0.20377100  0.10658200  1.0
  O  O50  1  0.55582100  0.55091900  0.10050100  1.0
  O  O51  1  0.56151800  0.89019200  0.10215600  1.0
  O  O52  1  0.45338600  0.10838800  0.89708400  1.0
  O  O53  1  0.44429000  0.44720700  0.89848700  1.0
  O  O54  1  0.44817000  0.80303500  0.88519700  1.0
  O  O55  1  0.38802900  0.03631200  0.38364900  1.0
  O  O56  1  0.37327100  0.39068000  0.39622600  1.0
  O  O57  1  0.36363200  0.71849700  0.38519700  1.0
  O  O58  1  0.28437500  0.28583200  0.60810300  1.0
  O  O59  1  0.28025000  0.91801000  0.59975200  1.0
  O  O60  1  0.27647500  0.60514900  0.60215600  1.0
  O  O61  1  0.24341200  0.19626000  0.11692400  1.0
  O  O62  1  0.24865600  0.88641600  0.09975200  1.0
  O  O63  1  0.20600100  0.55277500  0.11100500  1.0
  O  O64  1  0.12173900  0.12558300  0.89570000  1.0
  O  O65  1  0.13035400  0.77863800  0.88364900  1.0
  O  O66  1  0.09473700  0.45189400  0.90017800  1.0
  O  O67  1  0.04108400  0.04492800  0.39570000  1.0
  O  O68  1  0.05827800  0.71328100  0.39708400  1.0
  O  O69  1  0.04723300  0.40443400  0.40079500  1.0

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