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Li2TbCl4

Alexandria ALEX

Alex-ID: agm096029697 · Space group: P2/m (#10)

Basic Information

Formula
Li2TbCl4
Alex-ID
agm096029697
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.86
ų
Cell a
6.8062
Å
Cell b
3.5133
Å
Cell c
6.6029
Å
α angle
90.00
°
β angle
96.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbCl4
Li
2.00 · 28.6%
Tb
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-2.1536
eV/atom
Corrected total energy
-28.5508
eV
Raw total energy
-28.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1002
eV
DOS at Fermi level
1.1064
Total magnetisation
0.2150
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Tb2Cl3 TbCl3 LiCl

Computed at

2025-04-10 20:56:17

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: agm096029697).

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 agm096029697
data_agm096029697
_cell_length_a     6.80622
_cell_length_b     3.51331
_cell_length_c     6.60291
_cell_angle_alpha  90.00000
_cell_angle_beta   96.55380
_cell_angle_gamma  90.00000
_cell_volume       156.85940
_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 0.50000 0.99805 0.00000 1.00000
  Li2 Li 0.50000 0.49791 0.50000 1.00000
  Tb1 Tb 0.00000 0.99775 0.00000 1.00000
  Cl1 Cl 0.74605 0.49778 0.17716 1.00000
  Cl2 Cl 0.69577 0.99772 0.69665 1.00000
  Cl3 Cl 0.30423 0.99772 0.30335 1.00000
  Cl4 Cl 0.25395 0.49778 0.82284 1.00000
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