Li4Co5O12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-759802 · Space group: P2_1 (#4)
Basic Information
Formula
Li4Co5O12
MP-ID
mp-759802
Elements
3
Sites
42
Density
4.1977
g/cm³
Volume
407.00
ų
Cell a
8.4264
Å
Cell b
4.9129
Å
Cell c
9.9671
Å
α Angle
80.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.99 | 9.8314 | 11.3 | (0,0,1) |
| 18.05 | 4.9157 | 100.0 | (0,0,2) |
| 21.09 | 4.2132 | 2.8 | (2,0,0) |
| 21.15 | 4.2008 | 4.5 | (1,1,0) |
| 21.79 | 4.0787 | 4.0 | (1,1,1) |
| 22.97 | 3.8726 | 4.2 | (2,0,1) |
| 24.20 | 3.6782 | 3.1 | (1,1,-1) |
| 25.86 | 3.4453 | 2.3 | (1,1,2) |
| 27.21 | 3.2771 | 1.4 | (0,0,3) |
| 27.89 | 3.1990 | 2.3 | (2,0,2) |
| 29.88 | 2.9900 | 1.5 | (1,1,-2) |
| 32.16 | 2.7835 | 1.0 | (1,1,3) |
| 36.56 | 2.4579 | 3.4 | (0,0,4) |
| 37.10 | 2.4230 | 9.6 | (0,2,0) |
| 37.38 | 2.4058 | 18.3 | (3,1,1) |
| 38.63 | 2.3306 | 2.2 | (0,2,2) |
| 38.90 | 2.3151 | 4.3 | (3,1,-1) |
| 44.31 | 2.0441 | 17.7 | (0,2,-2) |
| 44.55 | 2.0339 | 34.1 | (3,1,3) |
| 48.21 | 1.8877 | 2.5 | (0,2,4) |
| 48.44 | 1.8793 | 5.2 | (3,1,-3) |
| 57.65 | 1.5991 | 4.9 | (0,2,-4) |
| 57.84 | 1.5942 | 9.7 | (3,1,5) |
| 63.05 | 1.4745 | 4.4 | (0,2,6) |
Energy Properties
Formation Energy/atom
-1.45202
eV/atom
Energy/atom
-6.34147
eV/atom
Energy above Hull
0.0617
eV/atom
Uncorrected Energy
-5.5589
eV/atom
Volume/atom
9.69
ų
c/a Ratio
1.1829
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.024570
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
0.9773
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1254
J/mol·K
Ω Parameter
0.4760
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.048%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0132
smaller = more stable mixing
VEC
4.619
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.195
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8896
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.514
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759802
Reference Citation
The crystal structure and related material properties of Li4Co5O12 were obtained from the Materials Project database (MP-ID: mp-759802, 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_Li4Co5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42634700
_cell_length_b 4.91285600
_cell_length_c 9.96707906
_cell_angle_alpha 80.53595686
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co5O12
_chemical_formula_sum 'Li8 Co10 O24'
_cell_volume 406.99539133
_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 0.24683000 0.25944600 0.99915800 1.0
Li Li1 1 0.39505200 0.01186400 0.23475100 1.0
Li Li2 1 0.74636900 0.99529600 0.23372700 1.0
Li Li3 1 0.24636900 0.00470400 0.76627300 1.0
Li Li4 1 0.89505200 0.98813600 0.76524900 1.0
Li Li5 1 0.74683000 0.74055400 0.00084200 1.0
Li Li6 1 0.92151000 0.50696500 0.23573400 1.0
Li Li7 1 0.42151000 0.49303500 0.76426600 1.0
Co Co8 1 0.41575200 0.24843300 0.49693100 1.0
Co Co9 1 0.08204600 0.25155900 0.49832300 1.0
Co Co10 1 0.74713300 0.25148700 0.50062100 1.0
Co Co11 1 0.92353600 0.24454000 0.99717100 1.0
Co Co12 1 0.58458300 0.25369800 0.99915700 1.0
Co Co13 1 0.91575200 0.75156700 0.50306900 1.0
Co Co14 1 0.58204600 0.74844100 0.50167700 1.0
Co Co15 1 0.24713300 0.74851300 0.49937900 1.0
Co Co16 1 0.42353600 0.75546000 0.00282900 1.0
Co Co17 1 0.08458300 0.74630200 0.00084300 1.0
O O18 1 0.90982600 0.11966000 0.40025100 1.0
O O19 1 0.25109800 0.10958200 0.39975700 1.0
O O20 1 0.58181300 0.10951600 0.39959200 1.0
O O21 1 0.75953600 0.14984800 0.89869900 1.0
O O22 1 0.08181300 0.89048400 0.60040800 1.0
O O23 1 0.75109800 0.89041800 0.60024300 1.0
O O24 1 0.40982600 0.88034000 0.59974900 1.0
O O25 1 0.07114000 0.09799700 0.88948000 1.0
O O26 1 0.43617800 0.10915500 0.89301500 1.0
O O27 1 0.93617800 0.89084500 0.10698500 1.0
O O28 1 0.57114000 0.90200300 0.11052000 1.0
O O29 1 0.25953600 0.85015200 0.10130100 1.0
O O30 1 0.41400400 0.61614700 0.40195200 1.0
O O31 1 0.75444000 0.62158300 0.39965100 1.0
O O32 1 0.07981600 0.61769800 0.40330400 1.0
O O33 1 0.25760100 0.64744900 0.89357000 1.0
O O34 1 0.57981600 0.38230200 0.59669600 1.0
O O35 1 0.25444000 0.37841700 0.60034900 1.0
O O36 1 0.91400400 0.38385300 0.59804800 1.0
O O37 1 0.56687400 0.61219100 0.89729700 1.0
O O38 1 0.93843000 0.61203300 0.89813400 1.0
O O39 1 0.43843000 0.38796700 0.10186600 1.0
O O40 1 0.06687400 0.38780900 0.10270300 1.0
O O41 1 0.75760100 0.35255100 0.10643000 1.0
