Basic Information
Formula
LiTb5Sn3
MP-ID
mp-1180557
Elements
3
Sites
18
Density
7.8221
g/cm³
Volume
491.53
ų
Cell a
9.2490
Å
Cell b
9.2490
Å
Cell c
6.6349
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.05 | 8.0099 | 13.6 | (1,0,-1,0) |
| 19.19 | 4.6245 | 1.0 | (2,-1,-1,0) |
| 22.20 | 4.0049 | 7.7 | (2,0,-2,0) |
| 23.45 | 3.7939 | 2.7 | (2,-1,-1,1) |
| 26.87 | 3.3174 | 16.0 | (0,0,0,2) |
| 29.14 | 3.0650 | 12.3 | (1,0,-1,2) |
| 29.50 | 3.0275 | 18.3 | (3,-1,-2,0) |
| 32.51 | 2.7543 | 60.4 | (3,-1,-2,1) |
| 33.24 | 2.6956 | 100.0 | (2,-1,-1,2) |
| 33.56 | 2.6700 | 84.9 | (3,0,-3,0) |
| 35.13 | 2.5548 | 3.7 | (2,0,-2,2) |
| 40.61 | 2.2215 | 1.4 | (4,-1,-3,0) |
| 42.93 | 2.1066 | 14.5 | (4,-1,-3,1) |
| 43.51 | 2.0800 | 7.5 | (3,0,-3,2) |
| 47.96 | 1.8969 | 27.8 | (4,-2,-2,2) |
| 49.37 | 1.8459 | 5.3 | (4,-1,-3,2) |
| 49.61 | 1.8376 | 1.8 | (5,-2,-3,0) |
| 51.15 | 1.7859 | 17.1 | (3,-1,-2,3) |
| 51.61 | 1.7709 | 14.2 | (5,-2,-3,1) |
| 52.34 | 1.7479 | 2.0 | (5,-1,-4,0) |
| 53.45 | 1.7144 | 10.3 | (4,0,-4,2) |
| 55.39 | 1.6587 | 11.0 | (0,0,0,4) |
| 57.32 | 1.6075 | 1.8 | (5,-2,-3,2) |
| 58.93 | 1.5674 | 5.8 | (4,-1,-3,3) |
Energy Properties
Formation Energy/atom
-0.57802
eV/atom
Energy/atom
-4.70324
eV/atom
Energy above Hull
0.0619
eV/atom
Uncorrected Energy
-4.7032
eV/atom
Volume/atom
27.31
ų
c/a Ratio
0.7174
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0095
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
1.4368
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.179%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4164
smaller = more stable mixing
VEC
6.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.092
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1180557
Reference Citation
The crystal structure and related material properties of LiTb5Sn3 were obtained from the Materials Project database (MP-ID: mp-1180557, 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_LiTb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24900003
_cell_length_b 9.24900003
_cell_length_c 6.63488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000025
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb5Sn3
_chemical_formula_sum 'Li2 Tb10 Sn6'
_cell_volume 491.53418065
_cell_formula_units_Z 2
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 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb2 1 0.72342800 0.72342800 0.25000000 1.0
Tb Tb3 1 0.27657200 0.00000000 0.25000000 1.0
Tb Tb4 1 0.00000000 0.27657200 0.25000000 1.0
Tb Tb5 1 0.27657200 0.27657200 0.75000000 1.0
Tb Tb6 1 0.72342800 0.00000000 0.75000000 1.0
Tb Tb7 1 0.00000000 0.72342800 0.75000000 1.0
Tb Tb8 1 0.66666700 0.33333300 0.50000000 1.0
Tb Tb9 1 0.33333300 0.66666700 0.50000000 1.0
Tb Tb10 1 0.33333300 0.66666700 0.00000000 1.0
Tb Tb11 1 0.66666700 0.33333300 0.00000000 1.0
Sn Sn12 1 0.37777700 0.37777700 0.25000000 1.0
Sn Sn13 1 0.62222300 0.00000000 0.25000000 1.0
Sn Sn14 1 0.00000000 0.62222300 0.25000000 1.0
Sn Sn15 1 0.62222300 0.62222300 0.75000000 1.0
Sn Sn16 1 0.37777700 0.00000000 0.75000000 1.0
Sn Sn17 1 0.00000000 0.37777700 0.75000000 1.0
