Li4Ti5Cr3O16

High-Entropy Materials HEA

MP-ID: mp-777464 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti5Cr3O16

MP-ID

mp-777464

Elements

Sites

Density

3.8788

g/cm³

Volume

290.72

Å³

Cell a

5.9253

Cell b

5.9253

Cell c

9.5600

α Angle

89.91

β Angle

89.91

γ Angle

60.01

Space Group

Point Group

Crystal System

Monoclinic

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
18.56	4.7800	100.0	(0,0,0,2)
19.62	4.5243	28.2	(1,1,-2,1)
19.63	4.5234	53.2	(1,0,-1,1)
19.64	4.5202	50.0	(1,0,-1,-1)
19.65	4.5178	24.7	(1,1,-2,-1)
25.45	3.5005	4.5	(1,1,-2,2)
25.45	3.4994	12.6	(1,0,-1,2)
25.48	3.4964	19.4	(1,0,-1,-2)
25.49	3.4945	8.1	(1,1,-2,-2)
33.07	2.7092	10.9	(1,1,-2,3)
33.08	2.7083	19.8	(1,0,-1,3)
33.10	2.7062	16.8	(1,0,-1,-3)
33.12	2.7050	10.2	(1,1,-2,-3)
34.97	2.5661	12.2	(2,0,-2,0)
34.97	2.5656	7.5	(2,2,-4,0)
35.63	2.5199	25.3	(2,1,-3,2)
35.65	2.5186	25.5	(1,-1,0,2)
35.68	2.5165	24.9	(2,1,-3,-2)
36.24	2.4789	13.3	(2,2,-4,1)
36.24	2.4789	27.1	(2,0,-2,1)
36.25	2.4778	24.8	(2,0,-2,-1)
36.27	2.4768	11.3	(2,2,-4,-1)
37.64	2.3900	6.0	(0,0,0,4)
39.85	2.2622	11.4	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.95034

eV/atom

Energy/atom

-8.49462

eV/atom

Energy above Hull

0.0264

eV/atom

Uncorrected Energy

-7.8879

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.6134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013760

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

0.0780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.751%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0352

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkhq aaacyqui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777464

Reference Citation

The crystal structure and related material properties of Li4Ti5Cr3O16 were obtained from the Materials Project database (MP-ID: mp-777464, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Ti5Cr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92530969
_cell_length_b   5.92530969
_cell_length_c   9.55997821
_cell_angle_alpha   89.91443796
_cell_angle_beta   89.91443796
_cell_angle_gamma   60.01402792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti5Cr3O16
_chemical_formula_sum   'Li4 Ti5 Cr3 O16'
_cell_volume   290.71695999
_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  0.33567900  0.33567900  0.10547800  1.0
  Li  Li1  1  0.00093500  0.00093500  0.00685900  1.0
  Li  Li2  1  0.00065600  0.00065600  0.50349600  1.0
  Li  Li3  1  0.66630800  0.66630800  0.60164900  1.0
  Ti  Ti4  1  0.82605000  0.82605000  0.27661700  1.0
  Ti  Ti5  1  0.65649000  0.16535900  0.78142600  1.0
  Ti  Ti6  1  0.33237600  0.33237600  0.50258200  1.0
  Ti  Ti7  1  0.16535900  0.65649000  0.78142600  1.0
  Ti  Ti8  1  0.65939900  0.65939900  0.00819300  1.0
  Cr  Cr9  1  0.17082100  0.17082100  0.78872600  1.0
  Cr  Cr10  1  0.82992100  0.34034900  0.28804800  1.0
  Cr  Cr11  1  0.34034900  0.82992100  0.28804800  1.0
  O  O12  1  0.66346400  0.16564600  0.40415400  1.0
  O  O13  1  0.48045600  0.48045600  0.65893000  1.0
  O  O14  1  0.33730000  0.33730000  0.89699300  1.0
  O  O15  1  0.00112300  0.00112300  0.69122700  1.0
  O  O16  1  0.99813300  0.99813300  0.19321200  1.0
  O  O17  1  0.16564600  0.66346400  0.40415400  1.0
  O  O18  1  0.48386700  0.03989100  0.66067500  1.0
  O  O19  1  0.03989100  0.48386700  0.66067500  1.0
  O  O20  1  0.83255100  0.83255100  0.90270100  1.0
  O  O21  1  0.16825200  0.16825200  0.40573400  1.0
  O  O22  1  0.96320900  0.52377400  0.15874900  1.0
  O  O23  1  0.52377400  0.96320900  0.15874900  1.0
  O  O24  1  0.67240800  0.67240800  0.39610300  1.0
  O  O25  1  0.82914000  0.33359400  0.90459200  1.0
  O  O26  1  0.52250100  0.52250100  0.15835100  1.0
  O  O27  1  0.33359400  0.82914000  0.90459200  1.0

Get direct link