Li4TiCo3O8
高熵材料 HEAMP-ID: mp-803628 · Space group: P-1 (#2)
Basic Information
Formula
Li4TiCo3O8
MP-ID
mp-803628
Elements
4
Sites
32
Density
4.2905
g/cm³
Volume
294.47
ų
Cell a
5.9264
Å
Cell b
5.9438
Å
Cell c
8.3616
Å
α Angle
89.42
°
β Angle
89.74
°
γ Angle
91.04
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 18.23 | 4.8673 | 100.0 | (0,1,1) |
| 35.28 | 2.5440 | 15.6 | (2,-1,1) |
| 35.72 | 2.5135 | 13.7 | (0,1,-3) |
| 35.85 | 2.5046 | 13.2 | (2,1,-1) |
| 36.94 | 2.4336 | 4.9 | (0,2,2) |
| 37.11 | 2.4226 | 4.6 | (2,0,2) |
| 37.28 | 2.4118 | 4.5 | (2,0,-2) |
| 37.31 | 2.4103 | 4.5 | (0,2,-2) |
| 42.70 | 2.1173 | 27.6 | (2,-2,0) |
| 43.29 | 2.0903 | 26.1 | (0,0,4) |
| 43.53 | 2.0791 | 25.5 | (2,2,0) |
| 47.12 | 1.9287 | 5.1 | (2,-1,-3) |
| 47.27 | 1.9231 | 4.9 | (0,3,-1) |
| 47.29 | 1.9221 | 4.5 | (2,1,3) |
| 56.43 | 1.6307 | 4.6 | (2,-3,-1) |
| 56.74 | 1.6224 | 2.1 | (0,3,3) |
| 57.06 | 1.6140 | 4.7 | (0,1,5) |
| 57.37 | 1.6061 | 4.7 | (2,3,1) |
| 62.30 | 1.4904 | 7.3 | (2,-2,-4) |
| 62.52 | 1.4856 | 7.2 | (0,4,0) |
| 62.57 | 1.4846 | 7.3 | (2,-2,4) |
| 62.70 | 1.4819 | 6.9 | (2,2,4) |
| 62.72 | 1.4813 | 7.2 | (4,0,0) |
| 63.43 | 1.4664 | 7.0 | (2,2,-4) |
Energy Properties
Formation Energy/atom
-2.06857
eV/atom
Energy/atom
-6.85076
eV/atom
Energy above Hull
0.0815
eV/atom
Uncorrected Energy
-6.2001
eV/atom
Volume/atom
9.20
ų
c/a Ratio
1.4109
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0002
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.006790
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1803
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8131
J/mol·K
Ω Parameter
0.1655
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.345%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0685
smaller = more stable mixing
VEC
4.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.191
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-803628
Reference Citation
The crystal structure and related material properties of Li4TiCo3O8 were obtained from the Materials Project database (MP-ID: mp-803628, 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_Li4TiCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92636080
_cell_length_b 5.94381436
_cell_length_c 8.36155537
_cell_angle_alpha 89.42025034
_cell_angle_beta 89.73898296
_cell_angle_gamma 91.04032015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiCo3O8
_chemical_formula_sum 'Li8 Ti2 Co6 O16'
_cell_volume 294.47042904
_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 0.50000000 0.50000000 0.00000100 1.0
Li Li1 1 0.00000300 0.99999900 0.50000000 1.0
Li Li2 1 0.24986100 0.25032300 0.24861700 1.0
Li Li3 1 0.75014400 0.74968100 0.75137900 1.0
Li Li4 1 0.25282100 0.75274500 0.74938600 1.0
Li Li5 1 0.74718000 0.24725500 0.25061300 1.0
Li Li6 1 0.00000400 0.49999800 0.00000300 1.0
Li Li7 1 0.50000200 0.00000000 0.49999700 1.0
Ti Ti8 1 0.00002300 0.00003400 0.99998200 1.0
Ti Ti9 1 0.49996800 0.49996000 0.50002900 1.0
Co Co10 1 0.25240000 0.75074300 0.24967400 1.0
Co Co11 1 0.74759600 0.24925300 0.75032700 1.0
Co Co12 1 0.49999800 0.00001600 0.00001100 1.0
Co Co13 1 0.24725400 0.25106200 0.74874400 1.0
Co Co14 1 0.75274500 0.74894000 0.25125200 1.0
Co Co15 1 0.00002100 0.49999000 0.50000200 1.0
O O16 1 0.01758200 0.51964500 0.26529900 1.0
O O17 1 0.50823400 0.02141900 0.76801300 1.0
O O18 1 0.49178100 0.97857400 0.23198000 1.0
O O19 1 0.98239200 0.48037500 0.73470100 1.0
O O20 1 0.25427300 0.77491600 0.99991500 1.0
O O21 1 0.73686800 0.26330100 0.50149700 1.0
O O22 1 0.26313400 0.73669600 0.49847500 1.0
O O23 1 0.74572400 0.22507900 0.00010300 1.0
O O24 1 0.25494100 0.26659700 0.50072500 1.0
O O25 1 0.76955300 0.75820400 0.00353800 1.0
O O26 1 0.49684100 0.50419400 0.26309000 1.0
O O27 1 0.99318500 0.00501600 0.76282700 1.0
O O28 1 0.23044200 0.24178500 0.99647700 1.0
O O29 1 0.74505800 0.73341000 0.49925800 1.0
O O30 1 0.00680200 0.99499500 0.23717900 1.0
O O31 1 0.50316800 0.49579400 0.73690600 1.0
