LiU6TiAs10
High-Entropy Materials HEAMP-ID: mp-3294661 · Space group: P-31m (#162)
Basic Information
Formula
LiU6TiAs10
MP-ID
mp-3294661
Elements
4
Sites
18
Density
10.0666
g/cm³
Volume
368.21
ų
Cell a
8.5626
Å
Cell b
8.5626
Å
Cell c
5.7991
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.93 | 7.4154 | 16.0 | (1,0,-1,0) |
| 20.75 | 4.2813 | 19.7 | (2,-1,-1,0) |
| 20.75 | 4.2813 | 9.8 | (1,-2,1,0) |
| 24.00 | 3.7077 | 8.5 | (2,0,-2,0) |
| 25.87 | 3.4443 | 69.6 | (2,-1,-1,1) |
| 25.87 | 3.4443 | 34.8 | (1,-2,1,1) |
| 30.84 | 2.8995 | 44.3 | (0,0,0,2) |
| 31.93 | 2.8028 | 5.2 | (3,-1,-2,0) |
| 31.93 | 2.8028 | 2.6 | (2,-3,1,0) |
| 35.58 | 2.5235 | 73.3 | (3,-1,-2,1) |
| 35.58 | 2.5235 | 36.7 | (2,-3,1,1) |
| 36.35 | 2.4718 | 32.9 | (3,0,-3,0) |
| 36.35 | 2.4718 | 65.9 | (3,-3,0,0) |
| 37.46 | 2.4008 | 100.0 | (2,-1,-1,2) |
| 39.45 | 2.2840 | 5.0 | (2,0,-2,2) |
| 39.45 | 2.2840 | 10.1 | (2,-2,0,2) |
| 44.03 | 2.0567 | 6.3 | (4,-1,-3,0) |
| 44.03 | 2.0567 | 3.1 | (3,-4,1,0) |
| 45.15 | 2.0082 | 26.7 | (4,-2,-2,1) |
| 46.87 | 1.9384 | 15.9 | (4,-1,-3,1) |
| 46.87 | 1.9384 | 31.9 | (4,-3,-1,1) |
| 48.39 | 1.8811 | 8.7 | (3,0,-3,2) |
| 48.39 | 1.8811 | 17.4 | (3,-3,0,2) |
| 51.90 | 1.7618 | 17.0 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-1.07154
eV/atom
Energy/atom
-36.74109
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.7411
eV/atom
Volume/atom
20.46
ų
c/a Ratio
0.6773
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.7784
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.037420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0139
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4296
J/mol·K
Ω Parameter
82.4155
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.921%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4243
smaller = more stable mixing
VEC
2.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.123
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7314
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294661
Reference Citation
The crystal structure and related material properties of LiU6TiAs10 were obtained from the Materials Project database (MP-ID: mp-3294661, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LiU6TiAs10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56257905
_cell_length_b 8.56257766
_cell_length_c 5.79906059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999352
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiU6TiAs10
_chemical_formula_sum 'Li1 U6 Ti1 As10'
_cell_volume 368.21156423
_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
U U1 1 0.38193764 1.00000000 0.74943186 1.0
U U2 1 0.38193764 0.38193764 0.25056814 1.0
U U3 1 0.00000000 0.61806236 0.25056814 1.0
U U4 1 1.00000000 0.38193764 0.74943186 1.0
U U5 1 0.61806236 0.61806236 0.74943186 1.0
U U6 1 0.61806236 0.00000000 0.25056814 1.0
Ti Ti7 1 0.00000000 0.00000000 0.50000000 1.0
As As8 1 0.66666700 0.33333300 0.50000000 1.0
As As9 1 0.33333300 0.66666700 0.00000000 1.0
As As10 1 0.74307547 0.00000000 0.74847046 1.0
As As11 1 0.74307547 0.74307547 0.25152954 1.0
As As12 1 0.33333300 0.66666700 0.50000000 1.0
As As13 1 0.66666700 0.33333300 0.00000000 1.0
As As14 1 0.25692453 1.00000000 0.25152954 1.0
As As15 1 0.25692453 0.25692453 0.74847046 1.0
As As16 1 0.00000000 0.74307547 0.74847046 1.0
As As17 1 1.00000000 0.25692453 0.25152954 1.0
