Li4Ti2Co3Ni3O16
High-Entropy Materials HEAMP-ID: mp-759505 · Space group: Cm (#8)
Basic Information
Formula
Li4Ti2Co3Ni3O16
MP-ID
mp-759505
Elements
5
Sites
28
Density
4.4629
g/cm³
Volume
272.50
ų
Cell a
5.8410
Å
Cell b
5.8410
Å
Cell c
9.4016
Å
α Angle
87.72
°
β Angle
87.72
°
γ Angle
58.26
°
Space Group
Cm
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 |
|---|---|---|---|
| 18.90 | 4.6959 | 100.0 | (0,0,0,2) |
| 19.43 | 4.5678 | 21.8 | (1,1,-2,1) |
| 20.04 | 4.4311 | 36.5 | (1,0,-1,1) |
| 20.20 | 4.3965 | 17.4 | (1,1,-2,-1) |
| 20.41 | 4.3505 | 31.4 | (1,0,-1,-1) |
| 25.19 | 3.5348 | 7.2 | (1,1,-2,2) |
| 25.82 | 3.4505 | 11.7 | (1,0,-1,2) |
| 26.39 | 3.3777 | 3.9 | (1,1,-2,-2) |
| 26.41 | 3.3749 | 8.7 | (1,0,-1,-2) |
| 32.89 | 2.7235 | 8.1 | (1,1,-2,3) |
| 33.50 | 2.6752 | 14.7 | (1,0,-1,3) |
| 34.20 | 2.6222 | 14.2 | (1,0,-1,-3) |
| 34.29 | 2.6150 | 6.9 | (1,1,-2,-3) |
| 35.22 | 2.5485 | 7.3 | (2,2,-4,0) |
| 35.59 | 2.5224 | 17.0 | (2,1,-3,2) |
| 36.10 | 2.4883 | 14.8 | (2,2,-4,1) |
| 36.17 | 2.4831 | 10.8 | (2,0,-2,0) |
| 36.91 | 2.4355 | 18.3 | (2,1,-3,-2) |
| 36.96 | 2.4322 | 15.9 | (1,-1,0,2) |
| 36.97 | 2.4317 | 12.3 | (2,2,-4,-1) |
| 37.25 | 2.4139 | 25.6 | (2,0,-2,1) |
| 37.68 | 2.3876 | 23.7 | (2,0,-2,-1) |
| 38.34 | 2.3480 | 8.0 | (0,0,0,4) |
| 39.45 | 2.2839 | 10.3 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
-1.86775
eV/atom
Energy/atom
-6.91542
eV/atom
Energy above Hull
0.0470
eV/atom
Uncorrected Energy
-6.0751
eV/atom
Volume/atom
9.73
ų
c/a Ratio
1.6096
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.0000
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.025690
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
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
0.1697
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.123%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9821
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.766
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759505
Reference Citation
The crystal structure and related material properties of Li4Ti2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-759505, 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_Li4Ti2Co3Ni3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84097333
_cell_length_b 5.84097333
_cell_length_c 9.40156967
_cell_angle_alpha 87.71904150
_cell_angle_beta 87.71904150
_cell_angle_gamma 58.26004763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti2Co3Ni3O16
_chemical_formula_sum 'Li4 Ti2 Co3 Ni3 O16'
_cell_volume 272.49938864
_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 0.65803900 0.65803900 0.10304300 1.0
Li Li1 1 0.99969800 0.99969800 0.00539500 1.0
Li Li2 1 0.00453000 0.00453000 0.50347800 1.0
Li Li3 1 0.33246500 0.33246500 0.60616400 1.0
Ti Ti4 1 0.66966600 0.66966600 0.50452400 1.0
Ti Ti5 1 0.33072400 0.33072400 0.00429000 1.0
Co Co6 1 0.34281100 0.83355600 0.78393900 1.0
Co Co7 1 0.83355600 0.34281100 0.78393900 1.0
Co Co8 1 0.17137100 0.17137100 0.28365200 1.0
Ni Ni9 1 0.83229300 0.83229300 0.78860100 1.0
Ni Ni10 1 0.16808100 0.66284700 0.28612000 1.0
Ni Ni11 1 0.66284700 0.16808100 0.28612000 1.0
O O12 1 0.34032300 0.84682100 0.40158300 1.0
O O13 1 0.51894900 0.51894900 0.66670300 1.0
O O14 1 0.65367300 0.65367300 0.88989200 1.0
O O15 1 0.01152500 0.01152500 0.69466900 1.0
O O16 1 0.00748100 0.00748100 0.19553100 1.0
O O17 1 0.84682100 0.34032300 0.40158300 1.0
O O18 1 0.50179000 0.95960800 0.65898300 1.0
O O19 1 0.95960800 0.50179000 0.65898300 1.0
O O20 1 0.16537800 0.16537800 0.89583600 1.0
O O21 1 0.84060900 0.84060900 0.40851200 1.0
O O22 1 0.03071800 0.46908600 0.15836200 1.0
O O23 1 0.46908600 0.03071800 0.15836200 1.0
O O24 1 0.32839400 0.32839400 0.38571600 1.0
O O25 1 0.18123500 0.66837400 0.90844700 1.0
O O26 1 0.47555100 0.47555100 0.16104800 1.0
O O27 1 0.66837400 0.18123500 0.90844700 1.0
