Li4TiCo5O12

High-Entropy Materials HEA

MP-ID: mp-770955 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li4TiCo5O12

MP-ID

mp-770955

Elements

Sites

Density

4.4613

g/cm³

Volume

209.29

Å³

Cell a

4.9207

Cell b

4.9207

Cell c

9.9505

α Angle

89.83

β Angle

89.83

γ Angle

119.69

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
17.83	4.9752	100.0	(0,0,0,2)
36.11	2.4876	4.6	(0,0,0,4)
36.35	2.4717	7.3	(1,1,-2,0)
37.64	2.3900	14.7	(2,-1,-1,1)
37.69	2.3867	14.1	(2,-1,-1,-1)
40.66	2.2188	7.5	(1,1,-2,2)
40.86	2.2083	7.7	(1,1,-2,-2)
40.87	2.2080	3.1	(2,-1,-1,2)
40.97	2.2028	4.2	(2,-1,-1,-2)
45.64	1.9876	1.6	(1,1,-2,3)
45.86	1.9788	15.1	(2,-1,-1,3)
45.92	1.9763	1.2	(1,1,-2,-3)
46.00	1.9732	15.7	(2,-1,-1,-3)
52.00	1.7586	6.9	(1,1,-2,4)
52.34	1.7481	6.2	(1,1,-2,-4)
55.40	1.6584	1.2	(0,0,0,6)
59.67	1.5495	7.9	(2,-1,-1,5)
59.86	1.5450	8.8	(2,-1,-1,-5)
65.85	1.4183	3.8	(3,-3,0,0)
66.21	1.4115	7.3	(3,0,-3,1)
66.32	1.4094	7.1	(3,0,-3,-1)
67.87	1.3809	2.5	(1,1,-2,6)
68.30	1.3733	2.2	(1,1,-2,-6)
68.83	1.3640	4.8	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.84735

eV/atom

Energy/atom

-6.87343

eV/atom

Energy above Hull

0.0625

eV/atom

Uncorrected Energy

-6.1264

eV/atom

Volume/atom

9.51

Å³

c/a Ratio

2.0222

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1178

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2934

J/mol·K

Ω Parameter

0.1928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0142

smaller = more stable mixing

VEC

4.591

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8063

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabugdk aaaeaihw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770955

Reference Citation

The crystal structure and related material properties of Li4TiCo5O12 were obtained from the Materials Project database (MP-ID: mp-770955, 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_Li4TiCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92071833
_cell_length_b   4.92071833
_cell_length_c   9.95047102
_cell_angle_alpha   89.82833080
_cell_angle_beta   89.82833080
_cell_angle_gamma   119.69437717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiCo5O12
_chemical_formula_sum   'Li4 Ti1 Co5 O12'
_cell_volume   209.29208978
_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  0.34269900  0.83814400  0.74727200  1.0
  Li  Li1  1  0.16185600  0.65730100  0.25272800  1.0
  Li  Li2  1  0.83814400  0.34269900  0.74727200  1.0
  Li  Li3  1  0.65730100  0.16185600  0.25272800  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.16483200  0.83516800  0.50000000  1.0
  Co  Co6  1  0.66479700  0.33520300  0.00000000  1.0
  Co  Co7  1  0.33520300  0.66479700  0.00000000  1.0
  Co  Co8  1  0.83516800  0.16483200  0.50000000  1.0
  Co  Co9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.34017400  0.99626900  0.10714800  1.0
  O  O11  1  0.00373100  0.65982600  0.89285200  1.0
  O  O12  1  0.49710700  0.83254700  0.39885800  1.0
  O  O13  1  0.83254700  0.49710700  0.39885800  1.0
  O  O14  1  0.16745300  0.50289300  0.60114200  1.0
  O  O15  1  0.82642400  0.82642400  0.59694100  1.0
  O  O16  1  0.50289300  0.16745300  0.60114200  1.0
  O  O17  1  0.99626900  0.34017400  0.10714800  1.0
  O  O18  1  0.66144900  0.66144900  0.10320200  1.0
  O  O19  1  0.65982600  0.00373100  0.89285200  1.0
  O  O20  1  0.33855100  0.33855100  0.89679800  1.0
  O  O21  1  0.17357600  0.17357600  0.40305900  1.0

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