Li2TiCo3O8
High-Entropy Materials HEAMP-ID: mp-773179 · Space group: Cc (#9)
Basic Information
Formula
Li2TiCo3O8
MP-ID
mp-773179
Elements
4
Sites
28
Density
4.6538
g/cm³
Volume
261.57
ų
Cell a
5.7160
Å
Cell b
5.7160
Å
Cell c
9.2432
Å
α Angle
89.97
°
β Angle
89.97
°
γ Angle
119.99
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.20 | 4.6216 | 100.0 | (0,0,0,2) |
| 20.34 | 4.3659 | 31.9 | (1,0,-1,1) |
| 20.35 | 4.3636 | 34.6 | (1,-1,0,1) |
| 20.36 | 4.3626 | 35.6 | (1,0,-1,-1) |
| 26.37 | 3.3799 | 8.9 | (1,0,-1,2) |
| 26.38 | 3.3781 | 9.5 | (1,-1,0,2) |
| 26.39 | 3.3768 | 9.7 | (1,0,-1,-2) |
| 34.27 | 2.6169 | 14.2 | (1,0,-1,3) |
| 34.28 | 2.6157 | 13.7 | (1,-1,0,3) |
| 34.29 | 2.6148 | 13.3 | (1,0,-1,-3) |
| 36.29 | 2.4754 | 11.1 | (2,0,-2,0) |
| 36.30 | 2.4750 | 5.6 | (2,-2,0,0) |
| 36.96 | 2.4323 | 8.2 | (1,1,-2,2) |
| 36.97 | 2.4313 | 16.7 | (2,-1,-1,2) |
| 36.99 | 2.4302 | 17.0 | (2,-1,-1,-2) |
| 36.99 | 2.4300 | 8.5 | (1,1,-2,-2) |
| 37.61 | 2.3917 | 24.6 | (2,0,-2,1) |
| 37.62 | 2.3907 | 23.3 | (2,-2,0,1) |
| 37.63 | 2.3906 | 22.0 | (2,0,-2,-1) |
| 38.98 | 2.3108 | 7.1 | (0,0,0,4) |
| 41.36 | 2.1830 | 15.5 | (2,0,-2,2) |
| 41.38 | 2.1818 | 15.2 | (2,-2,0,2) |
| 41.39 | 2.1813 | 14.8 | (2,0,-2,-2) |
| 47.07 | 1.9306 | 22.5 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-1.96631
eV/atom
Energy/atom
-7.15897
eV/atom
Energy above Hull
0.0374
eV/atom
Uncorrected Energy
-6.4154
eV/atom
Volume/atom
9.34
ų
c/a Ratio
1.6171
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0001
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.007650
μB/ų
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
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
0.1418
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9844
smaller = more stable mixing
VEC
4.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.166
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773179
Reference Citation
The crystal structure and related material properties of Li2TiCo3O8 were obtained from the Materials Project database (MP-ID: mp-773179, 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_Li2TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71601926
_cell_length_b 5.71601926
_cell_length_c 9.24316216
_cell_angle_alpha 89.96972567
_cell_angle_beta 89.96972567
_cell_angle_gamma 119.98693503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCo3O8
_chemical_formula_sum 'Li4 Ti2 Co6 O16'
_cell_volume 261.57455075
_cell_formula_units_Z 2
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 0.66869500 0.33423300 0.11185300 1.0
Li Li1 1 0.00039800 0.00136800 0.00240400 1.0
Li Li2 1 0.00136800 0.00039800 0.50240400 1.0
Li Li3 1 0.33423300 0.66869500 0.61185300 1.0
Ti Ti4 1 0.66016900 0.32686000 0.50315400 1.0
Ti Ti5 1 0.32686000 0.66016900 0.00315400 1.0
Co Co6 1 0.82921000 0.65891400 0.78428200 1.0
Co Co7 1 0.34035400 0.17006700 0.78485100 1.0
Co Co8 1 0.82941500 0.16988300 0.78495400 1.0
Co Co9 1 0.16988300 0.82941500 0.28495400 1.0
Co Co10 1 0.65891400 0.82921000 0.28428200 1.0
Co Co11 1 0.17006700 0.34035400 0.28485100 1.0
O O12 1 0.83324100 0.67046300 0.39923700 1.0
O O13 1 0.52160900 0.48303000 0.66477700 1.0
O O14 1 0.66739700 0.33566800 0.88945100 1.0
O O15 1 0.99872500 0.99724900 0.69278100 1.0
O O16 1 0.99724900 0.99872500 0.19278100 1.0
O O17 1 0.33348300 0.16728000 0.40097500 1.0
O O18 1 0.96165200 0.48309700 0.66467800 1.0
O O19 1 0.52035900 0.04004200 0.66332600 1.0
O O20 1 0.16360500 0.83383400 0.89935800 1.0
O O21 1 0.83383400 0.16360500 0.39935800 1.0
O O22 1 0.48309700 0.96165200 0.16467800 1.0
O O23 1 0.04004200 0.52035900 0.16332600 1.0
O O24 1 0.33566800 0.66739700 0.38945100 1.0
O O25 1 0.67046300 0.83324100 0.89923700 1.0
O O26 1 0.48303000 0.52160900 0.16477700 1.0
O O27 1 0.16728000 0.33348300 0.90097500 1.0
