LiTiRe
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631319 · Space group: F-43m (#216)
Basic Information
Formula
LiTiRe
MP-ID
mp-631319
Elements
3
Sites
3
Density
7.5546
g/cm³
Volume
52.98
ų
Cell a
4.2157
Å
Cell b
4.2157
Å
Cell c
4.2157
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.88 | 3.4421 | 100.0 | (1,1,1) |
| 29.98 | 2.9809 | 29.9 | (1,1,0) |
| 42.91 | 2.1078 | 63.8 | (2,1,1) |
| 50.79 | 1.7976 | 48.3 | (2,2,1) |
| 53.22 | 1.7210 | 8.6 | (2,2,2) |
| 62.29 | 1.4905 | 10.4 | (2,2,0) |
| 68.62 | 1.3677 | 19.7 | (3,2,2) |
| 70.66 | 1.3331 | 11.5 | (3,2,1) |
| 78.62 | 1.2170 | 21.2 | (3,3,2) |
| 84.43 | 1.1474 | 15.3 | (2,2,-1) |
Energy Properties
Formation Energy/atom
1.01220
eV/atom
Energy/atom
-21.56616
eV/atom
Energy above Hull
1.3114
eV/atom
Uncorrected Energy
-6.3703
eV/atom
Volume/atom
17.66
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0096
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000180
μB/ų
Elastic Properties
KVRH
86.699
GPa
GVRH
-27.038
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.674
Pugh Ratio K/G
-3.207
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.815
Lame λ
104.724
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.7706
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3785
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.129
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Li-rich Multi-Component
Matrix Element
Li · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8150
Homogeneous Poisson ν
0.6740
Homogeneity
0.6740
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631319
Reference Citation
The crystal structure and related material properties of LiTiRe were obtained from the Materials Project database (MP-ID: mp-631319, 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_LiTiRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21565891
_cell_length_b 4.21565891
_cell_length_c 4.21565891
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiRe
_chemical_formula_sum 'Li1 Ti1 Re1'
_cell_volume 52.97627226
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Re Re2 1 0.50000000 0.50000000 0.50000000 1.0
