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Tb5ThSe6

Alexandria ALEX

Alex-ID: agm006123731 · Space group: C2/m (#12)

Basic Information

Formula
Tb5ThSe6
Alex-ID
agm006123731
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.58
ų
Cell a
7.1395
Å
Cell b
7.1395
Å
Cell c
7.1376
Å
α angle
99.69
°
β angle
99.69
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ThSe6
Tb
5.00 · 41.7%
Se
6.00 · 50.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.7204
eV/atom
Corrected total energy
-72.1724
eV
Raw total energy
-72.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Tb4ThSe5 TbSe

Computed at

2023-09-07 14:29:16.299256

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: agm006123731).

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 agm006123731
data_agm006123731
_cell_length_a     7.13953
_cell_length_b     7.13953
_cell_length_c     7.13760
_cell_angle_alpha  99.68671
_cell_angle_beta   99.68671
_cell_angle_gamma  120.31405
_cell_volume       295.57974
_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 0.83504 0.16496 0.50000 1.00000
  Tb2 Tb 0.66655 0.33345 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.33345 0.66655 0.00000 1.00000
  Tb5 Tb 0.16496 0.83504 0.50000 1.00000
  Se1 Se 0.42443 0.08455 0.25422 1.00000
  Se2 Se 0.91545 0.57557 0.74578 1.00000
  Se3 Se 0.25532 0.25532 0.74691 1.00000
  Se4 Se 0.74468 0.74468 0.25309 1.00000
  Se5 Se 0.08455 0.42443 0.25422 1.00000
  Se6 Se 0.57557 0.91545 0.74578 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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