Li3Ti2CrO6
High-Entropy Materials HEAMP-ID: mp-756972 · Space group: C2/m (#12)
Basic Information
Formula
Li3Ti2CrO6
MP-ID
mp-756972
Elements
4
Sites
48
Density
3.9328
g/cm³
Volume
446.81
ų
Cell a
6.6751
Å
Cell b
6.7136
Å
Cell c
10.6405
Å
α Angle
108.17
°
β Angle
93.32
°
γ Angle
97.43
°
Space Group
C2/m
Point Group
2/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 |
|---|---|---|---|
| 17.91 | 4.9527 | 100.0 | (1,-1,0) |
| 35.61 | 2.5215 | 12.7 | (1,2,-3) |
| 35.72 | 2.5137 | 12.8 | (0,0,4) |
| 35.79 | 2.5090 | 13.0 | (2,1,1) |
| 36.28 | 2.4764 | 3.4 | (2,-2,0) |
| 37.17 | 2.4190 | 2.9 | (1,-1,4) |
| 37.30 | 2.4109 | 2.7 | (2,1,-3) |
| 37.32 | 2.4098 | 2.8 | (1,2,1) |
| 42.80 | 2.1127 | 29.4 | (0,3,-3) |
| 43.10 | 2.0987 | 28.9 | (3,0,1) |
| 43.11 | 2.0982 | 29.1 | (1,-1,-4) |
| 46.77 | 1.9423 | 4.6 | (2,-2,4) |
| 46.96 | 1.9349 | 4.3 | (0,3,1) |
| 47.08 | 1.9304 | 4.2 | (3,0,-3) |
| 55.68 | 1.6509 | 2.1 | (3,-3,0) |
| 56.12 | 1.6388 | 4.3 | (1,-4,3) |
| 56.48 | 1.6292 | 4.2 | (4,-1,1) |
| 56.55 | 1.6274 | 4.3 | (2,-2,-4) |
| 61.57 | 1.5062 | 8.1 | (3,-3,4) |
| 61.78 | 1.5016 | 7.9 | (1,-4,-1) |
| 61.99 | 1.4971 | 7.8 | (4,-1,-3) |
| 62.96 | 1.4762 | 7.6 | (1,2,-7) |
| 63.15 | 1.4722 | 7.4 | (3,3,-2) |
| 63.21 | 1.4710 | 7.6 | (2,1,5) |
Energy Properties
Formation Energy/atom
-2.76163
eV/atom
Energy/atom
-7.83318
eV/atom
Energy above Hull
0.0800
eV/atom
Uncorrected Energy
-7.3231
eV/atom
Volume/atom
9.31
ų
c/a Ratio
1.5941
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0292
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.004540
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
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
0.0957
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.245%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1010
smaller = more stable mixing
VEC
3.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-67.263
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756972
Reference Citation
The crystal structure and related material properties of Li3Ti2CrO6 were obtained from the Materials Project database (MP-ID: mp-756972, 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_Li3Ti2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67504750
_cell_length_b 6.71355166
_cell_length_c 10.64047206
_cell_angle_alpha 108.16829592
_cell_angle_beta 93.31832667
_cell_angle_gamma 97.43361948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2CrO6
_chemical_formula_sum 'Li12 Ti8 Cr4 O24'
_cell_volume 446.80576662
_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 0.70860800 0.20986900 0.87626600 1.0
Li Li1 1 0.45730800 0.95661500 0.62346500 1.0
Li Li2 1 0.20817200 0.70624200 0.37410600 1.0
Li Li3 1 0.95827700 0.45984200 0.12607000 1.0
Li Li4 1 0.36991500 0.88234000 0.87626300 1.0
Li Li5 1 0.11841700 0.63287200 0.62438800 1.0
Li Li6 1 0.86922300 0.38407600 0.37549000 1.0
Li Li7 1 0.61936100 0.13452200 0.12660300 1.0
Li Li8 1 0.04784100 0.53415400 0.87487900 1.0
Li Li9 1 0.79742600 0.28437100 0.62377400 1.0
Li Li10 1 0.54692000 0.03266500 0.37353500 1.0
Li Li11 1 0.29765100 0.78212600 0.12497800 1.0
Ti Ti12 1 0.74634100 0.74845000 0.75413200 1.0
Ti Ti13 1 0.49053600 0.49005100 0.50073000 1.0
Ti Ti14 1 0.23606300 0.23683300 0.25163400 1.0
Ti Ti15 1 0.99305300 0.99618500 0.00565500 1.0
Ti Ti16 1 0.67692400 0.67771600 0.99886900 1.0
Ti Ti17 1 0.42132200 0.41892600 0.74506500 1.0
Ti Ti18 1 0.17155900 0.16929200 0.49390400 1.0
Ti Ti19 1 0.93105700 0.92966900 0.24954300 1.0
Cr Cr20 1 0.08412800 0.08441400 0.75072500 1.0
Cr Cr21 1 0.83143700 0.83110100 0.49952900 1.0
Cr Cr22 1 0.58417500 0.58424400 0.25054200 1.0
Cr Cr23 1 0.33381400 0.33342600 0.99991600 1.0
O O24 1 0.05144400 0.82602200 0.81431700 1.0
O O25 1 0.79928700 0.57459400 0.56465700 1.0
O O26 1 0.55074900 0.32689000 0.31537300 1.0
O O27 1 0.30148900 0.07709900 0.06383200 1.0
O O28 1 0.36815600 0.58981800 0.93429900 1.0
O O29 1 0.11613800 0.34196000 0.68625300 1.0
O O30 1 0.86329200 0.08890000 0.43617400 1.0
O O31 1 0.61662600 0.84030500 0.18461000 1.0
O O32 1 0.72445000 0.48314700 0.81367000 1.0
O O33 1 0.47785700 0.22974000 0.56446100 1.0
O O34 1 0.23502000 0.97566500 0.31563700 1.0
O O35 1 0.97789200 0.73103200 0.06363800 1.0
O O36 1 0.68734800 0.93760500 0.93517200 1.0
O O37 1 0.44325800 0.68395300 0.68557600 1.0
O O38 1 0.18880700 0.43663000 0.43711000 1.0
O O39 1 0.93193900 0.18875900 0.18418100 1.0
O O40 1 0.38510700 0.16046000 0.81329100 1.0
O O41 1 0.13214100 0.90972900 0.56498200 1.0
O O42 1 0.88605600 0.66107100 0.31446300 1.0
O O43 1 0.63353000 0.41359300 0.06438100 1.0
O O44 1 0.03236400 0.25682100 0.93646100 1.0
O O45 1 0.78354700 0.00738400 0.68600800 1.0
O O46 1 0.53109700 0.75444800 0.43609000 1.0
O O47 1 0.28287200 0.50438300 0.18530400 1.0
