LiTb3
Traditional Materials TRAMP-ID: mp-972125 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiTb3
MP-ID
mp-972125
Elements
2
Sites
8
Density
6.7744
g/cm³
Volume
237.14
ų
Cell a
7.0253
Å
Cell b
7.0253
Å
Cell c
5.5480
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 14.56 | 6.0841 | 5.1 | (1,-1,0,0) |
| 14.56 | 6.0841 | 10.1 | (1,0,-1,0) |
| 21.68 | 4.0995 | 49.3 | (1,0,-1,1) |
| 25.36 | 3.5127 | 13.9 | (2,-1,-1,0) |
| 25.36 | 3.5127 | 7.0 | (1,1,-2,0) |
| 29.36 | 3.0421 | 35.6 | (2,0,-2,0) |
| 32.27 | 2.7740 | 37.2 | (0,0,0,2) |
| 33.60 | 2.6674 | 50.0 | (2,-2,0,1) |
| 33.60 | 2.6674 | 100.0 | (2,0,-2,1) |
| 35.57 | 2.5240 | 3.5 | (1,0,-1,2) |
| 39.17 | 2.2996 | 4.9 | (3,-1,-2,0) |
| 41.48 | 2.1770 | 11.4 | (2,-1,-1,2) |
| 42.56 | 2.1243 | 4.6 | (3,-2,-1,1) |
| 42.56 | 2.1243 | 9.2 | (3,-1,-2,1) |
| 44.19 | 2.0497 | 23.5 | (2,0,-2,2) |
| 44.68 | 2.0280 | 1.6 | (3,-3,0,0) |
| 44.68 | 2.0280 | 3.1 | (3,0,-3,0) |
| 51.63 | 1.7704 | 4.4 | (3,-1,-2,2) |
| 51.66 | 1.7694 | 4.9 | (1,0,-1,3) |
| 52.07 | 1.7563 | 19.3 | (4,-2,-2,0) |
| 52.07 | 1.7563 | 9.7 | (2,2,-4,0) |
| 54.37 | 1.6874 | 1.0 | (4,-1,-3,0) |
| 56.18 | 1.6372 | 1.6 | (3,-3,0,2) |
| 56.18 | 1.6372 | 3.2 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.19083
eV/atom
Energy/atom
-23.82567
eV/atom
Energy above Hull
0.1908
eV/atom
Uncorrected Energy
-3.7622
eV/atom
Volume/atom
29.64
ų
c/a Ratio
0.7897
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7330
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.007310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.594
Family
Binary Alloy
Matrix Element
Tb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972125
Reference Citation
The crystal structure and related material properties of LiTb3 were obtained from the Materials Project database (MP-ID: mp-972125, 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_LiTb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02532259
_cell_length_b 7.02532259
_cell_length_c 5.54800100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000553
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb3
_chemical_formula_sum 'Li2 Tb6'
_cell_volume 237.13719580
_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 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Tb Tb2 1 0.83102200 0.16897800 0.75000000 1.0
Tb Tb3 1 0.33795600 0.16897800 0.75000000 1.0
Tb Tb4 1 0.83102200 0.66204400 0.75000000 1.0
Tb Tb5 1 0.16897800 0.83102200 0.25000000 1.0
Tb Tb6 1 0.66204400 0.83102200 0.25000000 1.0
Tb Tb7 1 0.16897800 0.33795600 0.25000000 1.0
