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Li4TbCl8

Alexandria ALEX

Alex-ID: agm097966040 · Space group: P1 (#1)

Basic Information

Formula
Li4TbCl8
Alex-ID
agm097966040
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
323.80
ų
Cell a
5.2279
Å
Cell b
7.2819
Å
Cell c
8.9742
Å
α angle
73.01
°
β angle
87.94
°
γ angle
82.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TbCl8
Li
4.00 · 30.8%
Tb
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-2.1048
eV/atom
Corrected total energy
-49.6806
eV
Raw total energy
-49.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1155_spg6

Decomposition

TbCl4 LiCl

Computed at

2025-06-16 10:30:55

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: agm097966040).

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 agm097966040
data_agm097966040
_cell_length_a     5.22787
_cell_length_b     7.28190
_cell_length_c     8.97416
_cell_angle_alpha  73.00686
_cell_angle_beta   87.94089
_cell_angle_gamma  82.33338
_cell_volume       323.79752
_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 0.84528 0.70462 0.28786 1.00000
  Li2 Li 0.34958 0.45669 0.56129 1.00000
  Li3 Li 0.26302 0.55130 0.03615 1.00000
  Li4 Li 0.96501 0.12965 0.38188 1.00000
  Tb1 Tb 0.63236 0.02899 0.89244 1.00000
  Cl1 Cl 0.70179 0.19455 0.59452 1.00000
  Cl2 Cl 0.69337 0.65188 0.04949 1.00000
  Cl3 Cl 0.55578 0.75448 0.50173 1.00000
  Cl4 Cl 0.77893 0.07639 0.15180 1.00000
  Cl5 Cl 0.16719 0.90749 0.86622 1.00000
  Cl6 Cl 0.17663 0.41498 0.31371 1.00000
  Cl7 Cl 0.31744 0.35876 0.85690 1.00000
  Cl8 Cl 0.05362 0.77022 0.50602 1.00000
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