Li2TiCr3O8
高熵材料 HEAMP-ID: mp-867983 · Space group: P4_332 (#212)
Basic Information
Formula
Li2TiCr3O8
MP-ID
mp-867983
Elements
4
Sites
56
Density
3.8777
g/cm³
Volume
592.21
ų
Cell a
8.3977
Å
Cell b
8.3977
Å
Cell c
8.3977
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_332
Point Group
432
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.30 | 4.8484 | 100.0 | (1,1,1) |
| 35.45 | 2.5320 | 45.2 | (3,1,1) |
| 37.09 | 2.4242 | 8.1 | (2,2,2) |
| 43.09 | 2.0994 | 56.3 | (4,0,0) |
| 47.18 | 1.9266 | 8.7 | (3,3,1) |
| 56.98 | 1.6161 | 19.9 | (3,3,3) |
| 62.57 | 1.4845 | 32.9 | (4,4,0) |
| 65.79 | 1.4195 | 13.0 | (5,3,1) |
| 74.02 | 1.2806 | 4.5 | (5,3,3) |
| 75.03 | 1.2660 | 5.1 | (6,2,2) |
| 78.99 | 1.2121 | 8.2 | (4,4,4) |
| 81.93 | 1.1759 | 6.8 | (7,1,1) |
| 89.68 | 1.0933 | 6.8 | (7,3,1) |
Energy Properties
Formation Energy/atom
-2.55630
eV/atom
Energy/atom
-8.28889
eV/atom
Energy above Hull
0.0278
eV/atom
Uncorrected Energy
-7.4680
eV/atom
Volume/atom
10.58
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
31.9988
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.054030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
0.1839
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.446%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0232
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.427
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867983
Reference Citation
The crystal structure and related material properties of Li2TiCr3O8 were obtained from the Materials Project database (MP-ID: mp-867983, 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_Li2TiCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39767300
_cell_length_b 8.39767300
_cell_length_c 8.39767300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCr3O8
_chemical_formula_sum 'Li8 Ti4 Cr12 O32'
_cell_volume 592.21155708
_cell_formula_units_Z 4
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 0.99603600 0.99603600 0.99603600 1.0
Li Li1 1 0.25396400 0.25396400 0.25396400 1.0
Li Li2 1 0.24603600 0.74603600 0.75396400 1.0
Li Li3 1 0.50396400 0.00396400 0.49603600 1.0
Li Li4 1 0.49603600 0.50396400 0.00396400 1.0
Li Li5 1 0.75396400 0.24603600 0.74603600 1.0
Li Li6 1 0.74603600 0.75396400 0.24603600 1.0
Li Li7 1 0.00396400 0.49603600 0.50396400 1.0
Ti Ti8 1 0.12500000 0.87500000 0.37500000 1.0
Ti Ti9 1 0.37500000 0.12500000 0.87500000 1.0
Ti Ti10 1 0.62500000 0.62500000 0.62500000 1.0
Ti Ti11 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr12 1 0.12802400 0.12197600 0.62500000 1.0
Cr Cr13 1 0.12500000 0.37197600 0.87802400 1.0
Cr Cr14 1 0.12197600 0.62500000 0.12802400 1.0
Cr Cr15 1 0.37802400 0.37500000 0.62802400 1.0
Cr Cr16 1 0.37500000 0.62802400 0.37802400 1.0
Cr Cr17 1 0.37197600 0.87802400 0.12500000 1.0
Cr Cr18 1 0.62802400 0.37802400 0.37500000 1.0
Cr Cr19 1 0.62500000 0.12802400 0.12197600 1.0
Cr Cr20 1 0.62197600 0.87500000 0.87197600 1.0
Cr Cr21 1 0.87802400 0.12500000 0.37197600 1.0
Cr Cr22 1 0.87500000 0.87197600 0.62197600 1.0
Cr Cr23 1 0.87197600 0.62197600 0.87500000 1.0
O O24 1 0.11785400 0.10802000 0.38691500 1.0
O O25 1 0.11308500 0.88214600 0.60802000 1.0
O O26 1 0.10804600 0.60804600 0.89195400 1.0
O O27 1 0.14198000 0.13214600 0.86308500 1.0
O O28 1 0.10802000 0.38691500 0.11785400 1.0
O O29 1 0.14195400 0.35804600 0.64195400 1.0
O O30 1 0.13691500 0.64198000 0.36785400 1.0
O O31 1 0.13214600 0.86308500 0.14198000 1.0
O O32 1 0.36785400 0.13691500 0.64198000 1.0
O O33 1 0.36308500 0.35802000 0.86785400 1.0
O O34 1 0.35804600 0.64195400 0.14195400 1.0
O O35 1 0.39198000 0.61308500 0.61785400 1.0
O O36 1 0.35802000 0.86785400 0.36308500 1.0
O O37 1 0.39195400 0.39195400 0.39195400 1.0
O O38 1 0.38691500 0.11785400 0.10802000 1.0
O O39 1 0.38214600 0.89198000 0.88691500 1.0
O O40 1 0.61785400 0.39198000 0.61308500 1.0
O O41 1 0.61308500 0.61785400 0.39198000 1.0
O O42 1 0.60804600 0.89195400 0.10804600 1.0
O O43 1 0.64198000 0.36785400 0.13691500 1.0
O O44 1 0.60802000 0.11308500 0.88214600 1.0
O O45 1 0.64195400 0.14195400 0.35804600 1.0
O O46 1 0.63691500 0.85802000 0.63214600 1.0
O O47 1 0.63214600 0.63691500 0.85802000 1.0
O O48 1 0.86785400 0.36308500 0.35802000 1.0
O O49 1 0.86308500 0.14198000 0.13214600 1.0
O O50 1 0.85804600 0.85804600 0.85804600 1.0
O O51 1 0.89198000 0.88691500 0.38214600 1.0
O O52 1 0.85802000 0.63214600 0.63691500 1.0
O O53 1 0.89195400 0.10804600 0.60804600 1.0
O O54 1 0.88691500 0.38214600 0.89198000 1.0
O O55 1 0.88214600 0.60802000 0.11308500 1.0
