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TbTeCl

Alexandria ALEX

Alex-ID: agm005657898 · Space group: I-4m2 (#119)

Basic Information

Formula
TbTeCl
Alex-ID
agm005657898
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
191.96
ų
Cell a
4.1478
Å
Cell b
4.1478
Å
Cell c
11.5370
Å
α angle
100.36
°
β angle
100.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTeCl
Tb
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-1.8894
eV/atom
Corrected total energy
-29.3920
eV
Raw total energy
-29.3920
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.4739
eV
DOS at Fermi level
0.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_830_spg1

Decomposition

Tb2Te3 TbCl3

Computed at

2023-06-17 05:00:43.409111

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: agm005657898).

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 agm005657898
data_agm005657898
_cell_length_a     4.14776
_cell_length_b     4.14776
_cell_length_c     11.53698
_cell_angle_alpha  100.35573
_cell_angle_beta   100.35574
_cell_angle_gamma  90.00000
_cell_volume       191.96003
_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 0.59905 0.09905 0.19809 1.00000
  Tb2 Tb 0.90095 0.40095 0.80191 1.00000
  Te1 Te 0.04858 0.54858 0.09716 1.00000
  Te2 Te 0.45142 0.95142 0.90284 1.00000
  Cl1 Cl 0.68049 0.68049 0.36098 1.00000
  Cl2 Cl 0.31951 0.31951 0.63902 1.00000
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