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Li(Tb2Tl)2

Alexandria ALEX

Alex-ID: agm006015019 · Space group: R-3m (#166)

Basic Information

Formula
Li(Tb2Tl)2
Alex-ID
agm006015019
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.39
ų
Cell a
5.2874
Å
Cell b
5.2874
Å
Cell c
8.8604
Å
α angle
72.64
°
β angle
72.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tb2Tl)2
Li
1.00 · 14.3%
Tb
4.00 · 57.1%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-26.1766
eV
Raw total energy
-26.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2407
Total magnetisation
0.8830
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tb5Tl3 LiTbTl Tb

Computed at

2023-10-13 18:27:30

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: agm006015019).

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 agm006015019
data_agm006015019
_cell_length_a     5.28741
_cell_length_b     5.28741
_cell_length_c     8.86037
_cell_angle_alpha  72.64001
_cell_angle_beta   72.64001
_cell_angle_gamma  59.99999
_cell_volume       201.38640
_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 0.86782 0.86782 0.39654 1.00000
  Tb2 Tb 0.13218 0.13218 0.60346 1.00000
  Tb3 Tb 0.61254 0.61254 0.16238 1.00000
  Tb4 Tb 0.38746 0.38746 0.83762 1.00000
  Tl1 Tl 0.74028 0.74028 0.77915 1.00000
  Tl2 Tl 0.25972 0.25972 0.22085 1.00000
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