Li3Ti(CoO3)2

High-Entropy Materials HEA

MP-ID: mp-771220 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Ti(CoO3)2

MP-ID

mp-771220

Elements

Sites

Density

4.2381

g/cm³

Volume

110.71

Å³

Cell a

6.5979

Cell b

6.5979

Cell c

5.9790

α Angle

75.97

β Angle

75.97

γ Angle

26.05

Space Group

C2/m

Point Group

2/m

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
14.23	6.2260	2.1	(1,1,0)
15.30	5.7910	1.2	(0,0,1)
18.14	4.8902	100.0	(1,1,1)
35.48	2.5300	27.9	(1,0,-1)
35.99	2.4953	13.5	(2,2,-1)
36.76	2.4451	4.7	(2,2,2)
37.19	2.4175	8.3	(2,1,0)
37.37	2.4065	4.1	(1,1,-2)
42.56	2.1242	1.2	(2,1,-1)
42.90	2.1082	55.0	(1,0,2)
43.61	2.0753	25.3	(3,3,0)
47.08	1.9303	4.6	(0,0,3)
47.19	1.9259	9.7	(3,2,1)
47.63	1.9094	1.0	(3,2,0)
56.45	1.6301	2.2	(3,3,3)
56.53	1.6278	9.5	(2,1,3)
57.35	1.6067	4.2	(4,4,1)
62.11	1.4945	7.3	(1,1,4)
62.42	1.4878	14.5	(4,3,2)
62.46	1.4870	7.6	(1,-1,0)
63.25	1.4703	13.7	(3,2,-2)
65.62	1.4227	4.9	(2,0,1)
66.18	1.4120	4.5	(2,1,-3)
66.60	1.4041	4.1	(4,3,-1)

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Energy Properties

Formation Energy/atom

-2.20178

eV/atom

Energy/atom

-6.99985

eV/atom

Energy above Hull

0.0831

eV/atom

Uncorrected Energy

-6.3834

eV/atom

Volume/atom

9.23

Å³

c/a Ratio

0.9062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.1401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0731

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.503

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzepr aaadxufi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771220

Reference Citation

The crystal structure and related material properties of Li3Ti(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-771220, 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_Li3Ti(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59785338
_cell_length_b   6.59785338
_cell_length_c   5.97896627
_cell_angle_alpha   75.97299495
_cell_angle_beta   75.97299495
_cell_angle_gamma   26.04989296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti(CoO3)2
_chemical_formula_sum   'Li3 Ti1 Co2 O6'
_cell_volume   110.70684633
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.16984900  0.16984900  0.16528700  1.0
  Li  Li2  1  0.83015100  0.83015100  0.83471300  1.0
  Ti  Ti3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.17343300  0.17343300  0.65708300  1.0
  Co  Co5  1  0.82656700  0.82656700  0.34291700  1.0
  O  O6  1  0.65696200  0.65696200  0.91023400  1.0
  O  O7  1  0.33188300  0.33188300  0.57686700  1.0
  O  O8  1  0.34303800  0.34303800  0.08976600  1.0
  O  O9  1  0.99929100  0.99929100  0.22546100  1.0
  O  O10  1  0.00070900  0.00070900  0.77453900  1.0
  O  O11  1  0.66811700  0.66811700  0.42313300  1.0

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