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Tb(ThSe2)2

Alexandria ALEX

Alex-ID: agm005987635 · Space group: I-42d (#122)

Basic Information

Formula
Tb(ThSe2)2
Alex-ID
agm005987635
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
343.81
ų
Cell a
7.6456
Å
Cell b
7.6456
Å
Cell c
7.6456
Å
α angle
110.32
°
β angle
107.78
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ThSe2)2
Tb
2.00 · 14.3%
Th
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-1.6330
eV/atom
Corrected total energy
-89.7408
eV
Raw total energy
-89.7408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Th2Se3 Tb5Se6 Th5Se6

Computed at

2023-10-15 22:40:07

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: agm005987635).

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 agm005987635
data_agm005987635
_cell_length_a     7.64556
_cell_length_b     7.64556
_cell_length_c     7.64556
_cell_angle_alpha  110.32437
_cell_angle_beta   107.77806
_cell_angle_gamma  110.32438
_cell_volume       343.81313
_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 0.75000 0.50000 0.25000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.37500 0.86498 0.73998 1.00000
  Th2 Th 0.48998 0.36498 0.62500 1.00000
  Th3 Th 0.87500 0.13502 0.51002 1.00000
  Th4 Th 0.26002 0.63502 0.12500 1.00000
  Se1 Se 0.78243 0.25838 0.88504 1.00000
  Se2 Se 0.96757 0.60260 0.72595 1.00000
  Se3 Se 0.62665 0.74162 0.52405 1.00000
  Se4 Se 0.12335 0.39740 0.36496 1.00000
  Se5 Se 0.47595 0.10260 0.21757 1.00000
  Se6 Se 0.63504 0.75838 0.03243 1.00000
  Se7 Se 0.27405 0.24162 0.87665 1.00000
  Se8 Se 0.11496 0.89740 0.37335 1.00000
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