Li5TiMn9O20

High-Entropy Materials HEA

MP-ID: mp-778500 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5TiMn9O20

MP-ID

mp-778500

Elements

Sites

Density

3.9855

g/cm³

Volume

747.47

Å³

Cell a

5.8770

Cell b

6.0512

Cell c

24.4407

α Angle

89.18

β Angle

95.54

γ Angle

120.15

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
18.20	4.8737	94.7	(0,1,-2)
18.24	4.8629	94.6	(1,-1,-2)
18.25	4.8614	100.0	(0,0,5)
18.29	4.8497	86.5	(1,0,1)
34.66	2.5883	16.3	(0,2,1)
34.68	2.5868	16.3	(1,-2,-5)
34.73	2.5827	13.6	(0,1,8)
34.76	2.5808	16.4	(1,1,4)
35.19	2.5502	13.9	(1,-2,5)
35.26	2.5454	14.3	(2,-2,1)
35.27	2.5448	15.5	(1,-1,8)
35.34	2.5399	14.7	(2,-1,4)
36.02	2.4931	13.6	(1,1,-6)
36.05	2.4916	12.9	(1,0,-9)
36.09	2.4888	13.7	(2,-1,-6)
36.12	2.4869	14.6	(2,0,-3)
36.89	2.4368	9.4	(0,2,-4)
36.97	2.4314	9.4	(2,-2,-4)
36.98	2.4307	9.3	(0,0,10)
37.07	2.4249	9.3	(2,0,2)
41.87	2.1578	75.0	(0,2,6)
42.81	2.1122	69.8	(2,-2,6)
44.18	2.0500	64.6	(2,0,-8)
46.34	1.9593	3.6	(1,-3,2)

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Energy Properties

Formation Energy/atom

-2.18914

eV/atom

Energy/atom

-7.87078

eV/atom

Energy above Hull

0.0153

eV/atom

Uncorrected Energy

-7.0493

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

64.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0486

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7179

J/mol·K

Ω Parameter

0.2732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0445

smaller = more stable mixing

VEC

4.343

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.304

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7564

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegdzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778500

Reference Citation

The crystal structure and related material properties of Li5TiMn9O20 were obtained from the Materials Project database (MP-ID: mp-778500, 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_Li5TiMn9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87694826
_cell_length_b   6.05119558
_cell_length_c   24.44071306
_cell_angle_alpha   89.18143844
_cell_angle_beta   95.54409360
_cell_angle_gamma   120.15124847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5TiMn9O20
_chemical_formula_sum   'Li10 Ti2 Mn18 O40'
_cell_volume   747.46926694
_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  0.98860500  0.00078800  0.99767500  1.0
  Li  Li1  1  0.71154100  0.35397000  0.05168600  1.0
  Li  Li2  1  0.50558700  0.75784300  0.25167300  1.0
  Li  Li3  1  0.79494000  0.39458100  0.19974000  1.0
  Li  Li4  1  0.60895100  0.78845500  0.40071700  1.0
  Li  Li5  1  0.29342600  0.13538200  0.44754300  1.0
  Li  Li6  1  0.10083500  0.55646100  0.65042300  1.0
  Li  Li7  1  0.40622900  0.21242400  0.59974100  1.0
  Li  Li8  1  0.18654100  0.58990000  0.79764400  1.0
  Li  Li9  1  0.90526200  0.96035700  0.85224800  1.0
  Ti  Ti10  1  0.25567800  0.88215900  0.12619100  1.0
  Ti  Ti11  1  0.75582500  0.89595100  0.62185800  1.0
  Mn  Mn12  1  0.35072200  0.67629700  0.02506100  1.0
  Mn  Mn13  1  0.25002600  0.37663100  0.12445000  1.0
  Mn  Mn14  1  0.05892000  0.77081900  0.32635900  1.0
  Mn  Mn15  1  0.75132500  0.87814800  0.12472900  1.0
  Mn  Mn16  1  0.14506400  0.08064400  0.22581400  1.0
  Mn  Mn17  1  0.05700700  0.27199300  0.32528700  1.0
  Mn  Mn18  1  0.55312000  0.26844900  0.32516600  1.0
  Mn  Mn19  1  0.34809300  0.67228600  0.52439500  1.0
  Mn  Mn20  1  0.84839000  0.67014100  0.52361200  1.0
  Mn  Mn21  1  0.95134900  0.45095200  0.42438000  1.0
  Mn  Mn22  1  0.64408400  0.57235800  0.72361600  1.0
  Mn  Mn23  1  0.14493100  0.06899400  0.72440200  1.0
  Mn  Mn24  1  0.44553200  0.97968900  0.92482100  1.0
  Mn  Mn25  1  0.85010500  0.17536200  0.52362300  1.0
  Mn  Mn26  1  0.44717500  0.48071900  0.92457600  1.0
  Mn  Mn27  1  0.64121000  0.06860600  0.72454000  1.0
  Mn  Mn28  1  0.54686600  0.27522500  0.82467900  1.0
  Mn  Mn29  1  0.94708100  0.48306400  0.92455700  1.0
  O  O30  1  0.09509400  0.54842800  0.07817100  1.0
  O  O31  1  0.54621800  0.00090800  0.07958600  1.0
  O  O32  1  0.34766700  0.94266200  0.28253500  1.0
  O  O33  1  0.55217300  0.55495700  0.08107500  1.0
  O  O34  1  0.45622300  0.75349300  0.16949800  1.0
  O  O35  1  0.04434200  0.99603800  0.07992400  1.0
  O  O36  1  0.22163900  0.57867700  0.37453800  1.0
  O  O37  1  0.40670400  0.20638400  0.17200700  1.0
  O  O38  1  0.95618000  0.76035400  0.17267600  1.0
  O  O39  1  0.88887300  0.96090900  0.27886300  1.0
  O  O40  1  0.33120200  0.39687700  0.27692100  1.0
  O  O41  1  0.12670700  0.76671300  0.47327500  1.0
  O  O42  1  0.12181000  0.31749700  0.47505300  1.0
  O  O43  1  0.03986100  0.52312100  0.56579100  1.0
  O  O44  1  0.24622600  0.12771900  0.36701900  1.0
  O  O45  1  0.94494400  0.20114500  0.16575600  1.0
  O  O46  1  0.77386400  0.58867600  0.37398800  1.0
  O  O47  1  0.86364200  0.41479600  0.28374300  1.0
  O  O48  1  0.65975700  0.82562000  0.48407000  1.0
  O  O49  1  0.02711400  0.03798900  0.57492300  1.0
  O  O50  1  0.78374000  0.15090900  0.37549900  1.0
  O  O51  1  0.34419300  0.93951300  0.76720700  1.0
  O  O52  1  0.57240100  0.57351300  0.57610000  1.0
  O  O53  1  0.67850400  0.31150700  0.47434300  1.0
  O  O54  1  0.48761400  0.75255500  0.67916800  1.0
  O  O55  1  0.84790500  0.94471700  0.76817200  1.0
  O  O56  1  0.93707800  0.75479400  0.67812000  1.0
  O  O57  1  0.24474600  0.65775700  0.88050300  1.0
  O  O58  1  0.58089300  0.03167600  0.57605200  1.0
  O  O59  1  0.44106700  0.19705500  0.68090500  1.0
  O  O60  1  0.35030200  0.38852400  0.76949400  1.0
  O  O61  1  0.15036300  0.80260200  0.96923200  1.0
  O  O62  1  0.80048700  0.39005900  0.76884800  1.0
  O  O63  1  0.60274800  0.81284600  0.97051700  1.0
  O  O64  1  0.15018300  0.35547100  0.96753700  1.0
  O  O65  1  0.29051100  0.14786000  0.87854700  1.0
  O  O66  1  0.93774700  0.19363900  0.67870000  1.0
  O  O67  1  0.74432100  0.60932200  0.88183500  1.0
  O  O68  1  0.74102200  0.16026400  0.87838100  1.0
  O  O69  1  0.64830900  0.30272200  0.96824400  1.0

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