Li10Ti11Cr9O40

High-Entropy Materials HEA

MP-ID: mp-769567 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li10Ti11Cr9O40

MP-ID

mp-769567

Elements

Sites

Density

3.7768

g/cm³

Volume

749.14

Å³

Cell a

5.9529

Cell b

5.9572

Cell c

24.5870

α Angle

90.23

β Angle

97.04

γ Angle

119.75

Space Group

P-1

Point Group

-1

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
18.17	4.8821	91.4	(0,1,-2)
18.23	4.8668	96.7	(1,0,1)
18.23	4.8665	96.3	(0,0,5)
18.27	4.8554	100.0	(1,-1,-2)
35.17	2.5519	16.3	(1,1,-6)
35.25	2.5460	15.0	(2,0,-3)
35.25	2.5458	14.9	(1,0,-9)
35.28	2.5443	14.4	(1,-2,5)
35.28	2.5443	14.4	(0,2,1)
35.32	2.5416	17.0	(1,-1,8)
35.32	2.5416	16.9	(1,1,4)
35.33	2.5405	12.6	(2,-1,-6)
35.37	2.5378	12.3	(2,-1,4)
35.37	2.5377	12.2	(0,1,8)
35.38	2.5368	15.3	(2,-2,1)
35.39	2.5367	15.3	(1,-2,-5)
36.82	2.4410	6.9	(0,2,-4)
36.94	2.4334	6.7	(2,0,2)
36.94	2.4333	6.7	(0,0,10)
37.03	2.4277	6.6	(2,-2,-4)
42.81	2.1123	75.7	(2,0,-8)
42.96	2.1056	74.9	(2,-2,6)
42.96	2.1055	74.8	(0,2,6)
46.82	1.9403	3.1	(1,2,-3)

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Energy Properties

Formation Energy/atom

-2.92183

eV/atom

Energy/atom

-8.50377

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-7.8542

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

4.1303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034710

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

1.1523

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5803

J/mol·K

Ω Parameter

0.0892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0328

smaller = more stable mixing

VEC

3.829

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-73.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8312

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedmwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769567

Reference Citation

The crystal structure and related material properties of Li10Ti11Cr9O40 were obtained from the Materials Project database (MP-ID: mp-769567, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li10Ti11Cr9O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95285025
_cell_length_b   5.95717789
_cell_length_c   24.58700999
_cell_angle_alpha   90.23136797
_cell_angle_beta   97.03606091
_cell_angle_gamma   119.75220941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Ti11Cr9O40
_chemical_formula_sum   'Li10 Ti11 Cr9 O40'
_cell_volume   749.14399779
_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  0.84990200  0.67646400  0.02416400  1.0
  Li  Li1  1  0.94950600  0.72330100  0.17495700  1.0
  Li  Li2  1  0.45049400  0.47669900  0.42504300  1.0
  Li  Li3  1  0.24997300  0.87636100  0.62546300  1.0
  Li  Li4  1  0.65148100  0.07724200  0.22548000  1.0
  Li  Li5  1  0.74851900  0.12275900  0.37452000  1.0
  Li  Li6  1  0.55009800  0.52353600  0.57583600  1.0
  Li  Li7  1  0.35131800  0.92372300  0.77553000  1.0
  Li  Li8  1  0.04868200  0.27627700  0.82447000  1.0
  Li  Li9  1  0.15002700  0.32363900  0.97453700  1.0
  Ti  Ti10  1  0.20000000  0.60000000  0.30000000  1.0
  Ti  Ti11  1  0.49263700  0.99838600  0.99928800  1.0
  Ti  Ti12  1  0.40250500  0.20519000  0.10134200  1.0
  Ti  Ti13  1  0.90254700  0.20248700  0.10060400  1.0
  Ti  Ti14  1  0.70000000  0.60000000  0.30000000  1.0
  Ti  Ti15  1  0.99749500  0.99481000  0.49865800  1.0
  Ti  Ti16  1  0.49745300  0.99751300  0.49939600  1.0
  Ti  Ti17  1  0.60192500  0.80180500  0.89994300  1.0
  Ti  Ti18  1  0.79807500  0.39819500  0.70005700  1.0
  Ti  Ti19  1  0.90736300  0.20161400  0.60071200  1.0
  Ti  Ti20  1  0.70000000  0.60000000  0.80000000  1.0
  Cr  Cr21  1  0.39976500  0.69990800  0.09950300  1.0
  Cr  Cr22  1  0.30029600  0.40087600  0.20039100  1.0
  Cr  Cr23  1  0.09970400  0.79912400  0.39960900  1.0
  Cr  Cr24  1  0.20000000  0.10000000  0.30000000  1.0
  Cr  Cr25  1  0.00023500  0.50009200  0.50049700  1.0
  Cr  Cr26  1  0.30068800  0.40081500  0.70021400  1.0
  Cr  Cr27  1  0.09931200  0.79918500  0.89978600  1.0
  Cr  Cr28  1  0.79930800  0.89942500  0.70004200  1.0
  Cr  Cr29  1  0.60069200  0.30057500  0.89995800  1.0
  O  O30  1  0.23684000  0.87392000  0.05154400  1.0
  O  O31  1  0.68889700  0.87471000  0.05189400  1.0
  O  O32  1  0.00057400  0.74477000  0.25730000  1.0
  O  O33  1  0.20174700  0.34614000  0.05730300  1.0
  O  O34  1  0.10961400  0.52817800  0.14631300  1.0
  O  O35  1  0.36429500  0.92594700  0.34681100  1.0
  O  O36  1  0.11323600  0.07859400  0.14652200  1.0
  O  O37  1  0.56535100  0.52828700  0.14663200  1.0
  O  O38  1  0.48714400  0.72145700  0.25391100  1.0
  O  O39  1  0.68461200  0.31773600  0.05256800  1.0
  O  O40  1  0.03570500  0.27405300  0.25318900  1.0
  O  O41  1  0.39942600  0.45523000  0.34270000  1.0
  O  O42  1  0.29038600  0.67182200  0.45368700  1.0
  O  O43  1  0.49142900  0.27352200  0.25339100  1.0
  O  O44  1  0.19825300  0.85386000  0.54269700  1.0
  O  O45  1  0.59798100  0.05327100  0.14238200  1.0
  O  O46  1  0.90857100  0.92647800  0.34660900  1.0
  O  O47  1  0.16316000  0.32608000  0.54845600  1.0
  O  O48  1  0.71538800  0.88226400  0.54743200  1.0
  O  O49  1  0.91285600  0.47854300  0.34608900  1.0
  O  O50  1  0.28676400  0.12140600  0.45347800  1.0
  O  O51  1  0.07935900  0.51734000  0.65161100  1.0
  O  O52  1  0.83464900  0.67171300  0.45336800  1.0
  O  O53  1  0.08204400  0.06769800  0.65092400  1.0
  O  O54  1  0.71110300  0.32529000  0.54810600  1.0
  O  O55  1  0.80201900  0.14672900  0.45761800  1.0
  O  O56  1  0.51825200  0.73164000  0.74896200  1.0
  O  O57  1  0.60837600  0.54819800  0.65772600  1.0
  O  O58  1  0.40862400  0.94811100  0.85790500  1.0
  O  O59  1  0.96480100  0.72705000  0.74839900  1.0
  O  O60  1  0.52084700  0.28252200  0.74819700  1.0
  O  O61  1  0.32064100  0.68266000  0.94838900  1.0
  O  O62  1  0.43519900  0.47295000  0.85160100  1.0
  O  O63  1  0.87915300  0.91747800  0.85180300  1.0
  O  O64  1  0.63538400  0.07295300  0.65156400  1.0
  O  O65  1  0.88174800  0.46836000  0.85103800  1.0
  O  O66  1  0.99137600  0.25188900  0.74209500  1.0
  O  O67  1  0.79162400  0.65180200  0.94227400  1.0
  O  O68  1  0.31795600  0.13230200  0.94907600  1.0
  O  O69  1  0.76461600  0.12704700  0.94843600  1.0

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