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Tb(HCl2)2

Alexandria ALEX

Alex-ID: agm005997680 · Space group: P-1 (#2)

Basic Information

Formula
Tb(HCl2)2
Alex-ID
agm005997680
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.22
ų
Cell a
3.5762
Å
Cell b
7.4661
Å
Cell c
10.1877
Å
α angle
140.22
°
β angle
99.04
°
γ angle
91.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HCl2)2
Tb
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3872
eV/atom
Formation energy
-1.4426
eV/atom
Corrected total energy
-26.2256
eV
Raw total energy
-26.2256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
0.8915
Total magnetisation
0.1620
μB

Additional Information

Prototype ID

AB2C4_1851_spg12

Decomposition

H3Cl HCl TbCl3

Computed at

2023-07-10 06:48:46.653228

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: agm005997680).

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 agm005997680
data_agm005997680
_cell_length_a     3.57617
_cell_length_b     7.46610
_cell_length_c     10.18768
_cell_angle_alpha  140.22090
_cell_angle_beta   99.03981
_cell_angle_gamma  91.45053
_cell_volume       167.22426
_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
  Tb1 Tb 1.00000 0.50000 0.00000 1.00000
  H1 H 0.24758 0.21360 0.46786 1.00000
  H2 H 0.75243 0.78640 0.53214 1.00000
  Cl1 Cl 0.62312 0.60801 0.26295 1.00000
  Cl2 Cl 0.84828 0.91586 0.73222 1.00000
  Cl3 Cl 0.37688 0.39199 0.73705 1.00000
  Cl4 Cl 0.15172 0.08414 0.26779 1.00000
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