LiMn3Al2(HO2)6

High-Entropy Materials HEA

MP-ID: mp-758328 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMn3Al2(HO2)6

MP-ID

mp-758328

Elements

Sites

Density

3.2438

g/cm³

Volume

433.86

Å³

Cell a

5.9691

Cell b

7.7985

Cell c

10.1191

α Angle

109.60

β Angle

89.27

γ Angle

101.64

Space Group

P-1

Point Group

-1

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
9.29	9.5160	64.8	(0,0,1)
12.67	6.9879	1.0	(0,1,-1)
15.18	5.8359	1.8	(1,0,0)
18.65	4.7580	100.0	(0,0,2)
21.54	4.1259	1.0	(1,1,0)
28.13	3.1720	6.2	(0,0,3)
34.79	2.5786	3.6	(2,-2,1)
35.18	2.5512	3.0	(2,1,-1)
35.41	2.5349	2.5	(0,3,-1)
36.83	2.4403	20.3	(2,-2,2)
37.35	2.4074	18.8	(2,1,-2)
37.56	2.3945	18.9	(0,3,0)
38.36	2.3467	2.4	(2,-2,-1)
38.41	2.3434	2.3	(2,1,1)
38.65	2.3293	2.4	(0,3,-3)
41.12	2.1951	1.9	(2,-2,3)
41.74	2.1641	1.8	(2,1,-3)
41.92	2.1552	1.6	(0,3,1)
43.34	2.0876	1.2	(2,1,2)
43.43	2.0837	1.1	(2,-2,-2)
43.57	2.0771	1.1	(0,3,-4)
47.16	1.9272	16.9	(2,-2,4)
47.79	1.9032	1.0	(0,0,5)
47.84	1.9014	16.2	(2,1,-4)

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Energy Properties

Formation Energy/atom

-2.02346

eV/atom

Energy/atom

-6.88315

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-6.3312

eV/atom

Volume/atom

9.04

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2926

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7464

J/mol·K

Ω Parameter

2.3715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8486

smaller = more stable mixing

VEC

3.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzpyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758328

Reference Citation

The crystal structure and related material properties of LiMn3Al2(HO2)6 were obtained from the Materials Project database (MP-ID: mp-758328, 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_LiMn3Al2(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96909100
_cell_length_b   7.79854393
_cell_length_c   10.11904816
_cell_angle_alpha   109.59721296
_cell_angle_beta   89.26825211
_cell_angle_gamma   101.64171157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3Al2(HO2)6
_chemical_formula_sum   'Li2 Mn6 Al4 H12 O24'
_cell_volume   433.85905499
_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  0.92073100  0.15674400  0.50315800  1.0
  Li  Li1  1  0.07926900  0.84325600  0.49684200  1.0
  Mn  Mn2  1  0.92061400  0.16816400  0.00300000  1.0
  Mn  Mn3  1  0.57922800  0.83193900  0.99658300  1.0
  Mn  Mn4  1  0.74868600  0.49870800  0.99864900  1.0
  Mn  Mn5  1  0.42077200  0.16806100  0.00341700  1.0
  Mn  Mn6  1  0.07938600  0.83183600  0.99700000  1.0
  Mn  Mn7  1  0.25131400  0.50129200  0.00135100  1.0
  Al  Al8  1  0.58640400  0.83679900  0.49680500  1.0
  Al  Al9  1  0.75620400  0.50167100  0.50126600  1.0
  Al  Al10  1  0.41359600  0.16320100  0.50319500  1.0
  Al  Al11  1  0.24379600  0.49832900  0.49873400  1.0
  H  H12  1  0.99872000  0.49853200  0.71163400  1.0
  H  H13  1  0.81212500  0.84380100  0.28919700  1.0
  H  H14  1  0.00128000  0.50146800  0.28836600  1.0
  H  H15  1  0.64413100  0.13941300  0.70951100  1.0
  H  H16  1  0.81281800  0.80584600  0.70308400  1.0
  H  H17  1  0.66244800  0.19312500  0.30078400  1.0
  H  H18  1  0.49239100  0.48769000  0.70967900  1.0
  H  H19  1  0.35586900  0.86058700  0.29048900  1.0
  H  H20  1  0.50760900  0.51231000  0.29032100  1.0
  H  H21  1  0.18787500  0.15619900  0.71080300  1.0
  H  H22  1  0.33755200  0.80687500  0.69921600  1.0
  H  H23  1  0.18718200  0.19415400  0.29691600  1.0
  O  O24  1  0.84955800  0.89959300  0.89700300  1.0
  O  O25  1  0.00778700  0.57025200  0.89279300  1.0
  O  O26  1  0.98941000  0.46258300  0.60740700  1.0
  O  O27  1  0.82809200  0.88280500  0.39186700  1.0
  O  O28  1  0.99221300  0.42974800  0.10720700  1.0
  O  O29  1  0.01059000  0.53741700  0.39259300  1.0
  O  O30  1  0.62900800  0.09337600  0.60660200  1.0
  O  O31  1  0.67724300  0.22972800  0.89728300  1.0
  O  O32  1  0.79247100  0.75805700  0.60043400  1.0
  O  O33  1  0.66511900  0.24544600  0.40482900  1.0
  O  O34  1  0.81147400  0.77043300  0.09885000  1.0
  O  O35  1  0.64403800  0.09818600  0.10425500  1.0
  O  O36  1  0.50592900  0.57067700  0.89095900  1.0
  O  O37  1  0.48589400  0.43837600  0.60486600  1.0
  O  O38  1  0.35596200  0.90181400  0.89574500  1.0
  O  O39  1  0.51410600  0.56162400  0.39513400  1.0
  O  O40  1  0.49407100  0.42932300  0.10904100  1.0
  O  O41  1  0.37099200  0.90662400  0.39339800  1.0
  O  O42  1  0.18852600  0.22956700  0.90115000  1.0
  O  O43  1  0.17190800  0.11719500  0.60813300  1.0
  O  O44  1  0.33488100  0.75455400  0.59517100  1.0
  O  O45  1  0.20752900  0.24194300  0.39956600  1.0
  O  O46  1  0.15044200  0.10040700  0.10299700  1.0
  O  O47  1  0.32275700  0.77027200  0.10271700  1.0

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