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LiTb3Tl3Pd2

Alexandria ALEX

Alex-ID: agm033535902 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiTb3Tl3Pd2
Alex-ID
agm033535902
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
203.23
ų
Cell a
7.9635
Å
Cell b
7.9635
Å
Cell c
3.7004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb3Tl3Pd2
Li
1.00 · 11.1%
Tb
3.00 · 33.3%
Tl
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-38.5848
eV
Raw total energy
-38.5848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

LiTb3Tl3Pd2

Computed at

2025-01-21 03:32:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033535902).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm033535902
data_agm033535902
_cell_length_a     7.96354
_cell_length_b     7.96354
_cell_length_c     3.70041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.23247
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.41192 0.00000 0.00000 1.00000
  Tb2 Tb 0.58808 0.58808 0.00000 1.00000
  Tb3 Tb 0.00000 0.41192 0.00000 1.00000
  Tl1 Tl 0.00000 0.74029 0.50000 1.00000
  Tl2 Tl 0.25971 0.25971 0.50000 1.00000
  Tl3 Tl 0.74029 0.00000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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