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Cs2TbCl5

Alexandria ALEX

Alex-ID: agm095528809 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2TbCl5
Alex-ID
agm095528809
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
327.11
ų
Cell a
7.8469
Å
Cell b
7.8469
Å
Cell c
5.3124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TbCl5
Cs
2.00 · 25.0%
Tb
1.00 · 12.5%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-2.5511
eV/atom
Corrected total energy
-33.0236
eV
Raw total energy
-33.0236
eV

Electronic Structure

Indirect band gap
4.5951
eV
Direct band gap
4.6154
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_23_spg123

Decomposition

CsTb2Cl7 Cs3TbCl6

Computed at

2025-07-01 18:10:08

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: agm095528809).

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 agm095528809
data_agm095528809
_cell_length_a     7.84689
_cell_length_b     7.84689
_cell_length_c     5.31243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.10569
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.73759 0.73759 0.00000 1.00000
  Cl2 Cl 0.26241 0.26241 0.00000 1.00000
  Cl3 Cl 0.73759 0.26241 0.00000 1.00000
  Cl4 Cl 0.26241 0.73759 0.00000 1.00000
  Cl5 Cl 0.50000 0.50000 0.50000 1.00000
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