Li4TiCr3O8
High-Entropy Materials HEAMP-ID: mp-765747 · Space group: R-3m (#166)
Basic Information
Formula
Li4TiCr3O8
MP-ID
mp-765747
Elements
4
Sites
16
Density
4.0356
g/cm³
Volume
147.97
ų
Cell a
5.9585
Å
Cell b
5.9585
Å
Cell c
5.9585
Å
α Angle
59.52
°
β Angle
59.52
°
γ Angle
59.52
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.17 | 4.8825 | 100.0 | (1,1,1) |
| 35.58 | 2.5233 | 40.7 | (1,1,-1) |
| 36.82 | 2.4413 | 3.8 | (2,2,2) |
| 37.19 | 2.4179 | 10.3 | (2,0,0) |
| 43.10 | 2.0990 | 28.6 | (2,2,0) |
| 43.10 | 2.0990 | 57.1 | (2,0,2) |
| 47.13 | 1.9283 | 8.8 | (3,1,1) |
| 47.13 | 1.9283 | 4.4 | (1,1,3) |
| 56.55 | 1.6275 | 1.9 | (3,3,3) |
| 56.81 | 1.6205 | 4.5 | (3,3,1) |
| 56.81 | 1.6205 | 8.9 | (3,1,3) |
| 62.34 | 1.4896 | 15.2 | (4,2,2) |
| 62.34 | 1.4896 | 7.6 | (2,2,4) |
| 62.84 | 1.4789 | 15.3 | (2,0,-2) |
| 62.84 | 1.4789 | 7.7 | (2,-2,0) |
| 66.00 | 1.4154 | 4.4 | (3,1,-1) |
| 66.00 | 1.4154 | 8.9 | (3,-1,1) |
| 74.34 | 1.2759 | 1.2 | (1,1,-3) |
| 74.34 | 1.2759 | 2.5 | (3,-1,-1) |
| 74.64 | 1.2716 | 1.4 | (4,2,4) |
| 75.10 | 1.2649 | 1.2 | (4,2,0) |
| 75.10 | 1.2649 | 2.4 | (4,0,2) |
| 75.33 | 1.2616 | 1.1 | (2,-2,2) |
| 78.33 | 1.2206 | 3.3 | (4,4,4) |
Energy Properties
Formation Energy/atom
-2.51639
eV/atom
Energy/atom
-7.77102
eV/atom
Energy above Hull
0.0551
eV/atom
Uncorrected Energy
-7.0527
eV/atom
Volume/atom
9.25
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9994
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.054060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.2277
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0923
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.919
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-765747
Reference Citation
The crystal structure and related material properties of Li4TiCr3O8 were obtained from the Materials Project database (MP-ID: mp-765747, 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_Li4TiCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95852982
_cell_length_b 5.95852982
_cell_length_c 5.95852920
_cell_angle_alpha 59.52424792
_cell_angle_beta 59.52424792
_cell_angle_gamma 59.52423843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiCr3O8
_chemical_formula_sum 'Li4 Ti1 Cr3 O8'
_cell_volume 147.97159517
_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 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.74141200 0.74141200 0.74141200 1.0
O O9 1 0.75502700 0.75502700 0.25862500 1.0
O O10 1 0.74137500 0.24497300 0.24497300 1.0
O O11 1 0.24497300 0.74137500 0.24497300 1.0
O O12 1 0.75502700 0.25862500 0.75502700 1.0
O O13 1 0.25862500 0.75502700 0.75502700 1.0
O O14 1 0.24497300 0.24497300 0.74137500 1.0
O O15 1 0.25858800 0.25858800 0.25858800 1.0
