Li4Ti2Fe3Co3O16
High-Entropy Materials HEAMP-ID: mp-759038 · Space group: Cm (#8)
Basic Information
Formula
Li4Ti2Fe3Co3O16
MP-ID
mp-759038
Elements
5
Sites
28
Density
4.2145
g/cm³
Volume
285.19
ų
Cell a
5.8733
Å
Cell b
5.8733
Å
Cell c
9.5267
Å
α Angle
88.98
°
β Angle
88.98
°
γ Angle
60.23
°
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 |
|---|---|---|---|
| 18.63 | 4.7624 | 100.0 | (0,0,0,2) |
| 19.64 | 4.5209 | 22.4 | (1,1,-2,1) |
| 19.67 | 4.5140 | 41.0 | (1,0,-1,1) |
| 19.84 | 4.4753 | 36.9 | (1,0,-1,-1) |
| 19.98 | 4.4441 | 17.5 | (1,1,-2,-1) |
| 25.37 | 3.5105 | 5.6 | (1,1,-2,2) |
| 25.46 | 3.4981 | 14.1 | (1,0,-1,2) |
| 25.73 | 3.4622 | 12.2 | (1,0,-1,-2) |
| 25.91 | 3.4390 | 4.0 | (1,1,-2,-2) |
| 32.96 | 2.7176 | 7.6 | (1,1,-2,3) |
| 33.09 | 2.7076 | 15.5 | (1,0,-1,3) |
| 33.40 | 2.6825 | 15.2 | (1,0,-1,-3) |
| 33.60 | 2.6676 | 8.3 | (1,1,-2,-3) |
| 35.21 | 2.5489 | 11.4 | (2,0,-2,0) |
| 35.34 | 2.5398 | 7.6 | (2,2,-4,0) |
| 35.63 | 2.5195 | 18.0 | (2,1,-3,2) |
| 35.84 | 2.5058 | 20.5 | (1,-1,0,2) |
| 36.23 | 2.4796 | 19.3 | (2,1,-3,-2) |
| 36.39 | 2.4686 | 26.9 | (2,0,-2,1) |
| 36.42 | 2.4667 | 13.0 | (2,2,-4,1) |
| 36.59 | 2.4559 | 26.1 | (2,0,-2,-1) |
| 36.81 | 2.4415 | 12.9 | (2,2,-4,-1) |
| 37.78 | 2.3812 | 7.8 | (0,0,0,4) |
| 39.88 | 2.2604 | 10.2 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
-2.03132
eV/atom
Energy/atom
-7.36719
eV/atom
Energy above Hull
0.0723
eV/atom
Uncorrected Energy
-6.5574
eV/atom
Volume/atom
10.19
ų
c/a Ratio
1.6220
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.0003
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.045590
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
0.1798
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.211%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9886
smaller = more stable mixing
VEC
4.536
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.159
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-759038
Reference Citation
The crystal structure and related material properties of Li4Ti2Fe3Co3O16 were obtained from the Materials Project database (MP-ID: mp-759038, 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_Li4Ti2Fe3Co3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87328452
_cell_length_b 5.87328452
_cell_length_c 9.52672145
_cell_angle_alpha 88.97722219
_cell_angle_beta 88.97722219
_cell_angle_gamma 60.22685534
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti2Fe3Co3O16
_chemical_formula_sum 'Li4 Ti2 Fe3 Co3 O16'
_cell_volume 285.18845375
_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 0.34040300 0.34040300 0.89669000 1.0
Li Li1 1 0.99781800 0.99781800 0.99420100 1.0
Li Li2 1 0.99885100 0.99885100 0.49334200 1.0
Li Li3 1 0.67171000 0.67171000 0.39692400 1.0
Ti Ti4 1 0.33607600 0.33607600 0.49665600 1.0
Ti Ti5 1 0.66808100 0.66808100 0.99496300 1.0
Fe Fe6 1 0.17273700 0.17273700 0.21239500 1.0
Fe Fe7 1 0.34091400 0.83577200 0.71500400 1.0
Fe Fe8 1 0.83577200 0.34091400 0.71500400 1.0
Co Co9 1 0.16612600 0.66083200 0.21706100 1.0
Co Co10 1 0.66083200 0.16612600 0.21706100 1.0
Co Co11 1 0.83069900 0.83069900 0.71395700 1.0
O O12 1 0.15382300 0.66965700 0.60001100 1.0
O O13 1 0.48309500 0.48309500 0.34567500 1.0
O O14 1 0.34192100 0.34192100 0.10604300 1.0
O O15 1 0.99746500 0.99746500 0.30352100 1.0
O O16 1 0.99466600 0.99466600 0.80656500 1.0
O O17 1 0.66965700 0.15382300 0.60001100 1.0
O O18 1 0.04203900 0.48778900 0.34338000 1.0
O O19 1 0.48778900 0.04203900 0.34338000 1.0
O O20 1 0.83263500 0.83263500 0.09718300 1.0
O O21 1 0.16894400 0.16894400 0.59136500 1.0
O O22 1 0.53522000 0.96838500 0.83513200 1.0
O O23 1 0.96838500 0.53522000 0.83513200 1.0
O O24 1 0.67554400 0.67554400 0.60608900 1.0
O O25 1 0.33462400 0.83988700 0.09276400 1.0
O O26 1 0.52505500 0.52505500 0.84750300 1.0
O O27 1 0.83988700 0.33462400 0.09276400 1.0
