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

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 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

4.1587

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

3D Crystal Structure Rendering

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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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