Li4Ti2Cr3Co3O16

High-Entropy Materials HEA

MP-ID: mp-770043 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ti2Cr3Co3O16

MP-ID

mp-770043

Elements

Sites

Density

4.3662

g/cm³

Volume

270.89

Å³

Cell a

5.7501

Cell b

5.7788

Cell c

9.3824

α Angle

89.12

β Angle

89.03

γ Angle

60.35

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
17.80	4.9825	1.1	(1,1,0)
18.92	4.6904	100.0	(0,0,2)
19.99	4.4424	23.1	(0,1,1)
20.02	4.4347	20.9	(1,1,1)
20.04	4.4298	19.6	(1,0,1)
20.12	4.4126	20.3	(0,1,-1)
20.22	4.3908	18.4	(1,0,-1)
20.34	4.3667	16.1	(1,1,-1)
25.84	3.4474	4.8	(1,1,2)
25.89	3.4417	5.3	(0,1,2)
25.91	3.4381	3.8	(1,0,2)
26.10	3.4141	5.3	(0,1,-2)
26.20	3.4018	6.7	(1,0,-2)
26.34	3.3839	6.9	(1,1,-2)
33.55	2.6711	9.0	(1,1,3)
33.64	2.6641	7.4	(0,1,3)
33.65	2.6635	8.9	(1,0,3)
33.89	2.6448	7.4	(0,1,-3)
33.98	2.6381	7.5	(1,0,-3)
34.14	2.6266	7.6	(1,1,-3)
35.76	2.5109	6.5	(0,2,0)
35.95	2.4984	5.6	(2,0,0)
36.05	2.4912	5.5	(2,2,0)
36.27	2.4770	9.2	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.20020

eV/atom

Energy/atom

-7.66282

eV/atom

Energy above Hull

0.1055

eV/atom

Uncorrected Energy

-6.8806

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.6317

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055370

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1821

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0043

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuejh aaadafth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770043

Reference Citation

The crystal structure and related material properties of Li4Ti2Cr3Co3O16 were obtained from the Materials Project database (MP-ID: mp-770043, 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_Li4Ti2Cr3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75011000
_cell_length_b   5.77882249
_cell_length_c   9.38243927
_cell_angle_alpha   89.11950302
_cell_angle_beta   89.03394693
_cell_angle_gamma   60.34735453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cr3Co3O16
_chemical_formula_sum   'Li4 Ti2 Cr3 Co3 O16'
_cell_volume   270.89155056
_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  0.66553000  0.66605100  0.88960100  1.0
  Li  Li1  1  0.99779700  0.99422200  0.99343100  1.0
  Li  Li2  1  0.99884200  0.99777200  0.49675200  1.0
  Li  Li3  1  0.33020000  0.33406500  0.39492700  1.0
  Ti  Ti4  1  0.67445100  0.66788400  0.49942000  1.0
  Ti  Ti5  1  0.33871000  0.33569000  0.99744100  1.0
  Cr  Cr6  1  0.34856700  0.82003600  0.22217900  1.0
  Cr  Cr7  1  0.82957300  0.34204700  0.21312500  1.0
  Cr  Cr8  1  0.17367300  0.17291500  0.72319700  1.0
  Co  Co9  1  0.82881400  0.82995900  0.21322000  1.0
  Co  Co10  1  0.17128200  0.65788400  0.71301700  1.0
  Co  Co11  1  0.65788900  0.17113100  0.71302700  1.0
  O  O12  1  0.33268100  0.83476500  0.59820200  1.0
  O  O13  1  0.50817200  0.52675600  0.34397300  1.0
  O  O14  1  0.65798500  0.68167500  0.10382100  1.0
  O  O15  1  0.00639100  0.98825100  0.30485000  1.0
  O  O16  1  0.99964900  0.99936900  0.80175100  1.0
  O  O17  1  0.83455600  0.33231700  0.59761100  1.0
  O  O18  1  0.52232400  0.96151500  0.33937800  1.0
  O  O19  1  0.95810500  0.52943800  0.33976400  1.0
  O  O20  1  0.17009200  0.16200100  0.09438900  1.0
  O  O21  1  0.83278300  0.83383900  0.60095400  1.0
  O  O22  1  0.03929100  0.48016400  0.83942400  1.0
  O  O23  1  0.48028800  0.03959100  0.83938100  1.0
  O  O24  1  0.33265400  0.33314200  0.60840000  1.0
  O  O25  1  0.16630200  0.66566800  0.09809900  1.0
  O  O26  1  0.47798300  0.47775300  0.83274100  1.0
  O  O27  1  0.66511700  0.16440000  0.09576300  1.0

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