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Tb3(ThSe3)2

Alexandria ALEX

Alex-ID: agm005602293 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(ThSe3)2
Alex-ID
agm005602293
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.46
ų
Cell a
7.1076
Å
Cell b
7.1332
Å
Cell c
7.1569
Å
α angle
80.40
°
β angle
70.44
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ThSe3)2
Tb
3.00 · 27.3%
Th
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7574
eV/atom
Corrected total energy
-69.0166
eV
Raw total energy
-69.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Tb5Se6 Th5Se6

Computed at

2023-06-12 22:57:20.241140

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: agm005602293).

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 agm005602293
data_agm005602293
_cell_length_a     7.10763
_cell_length_b     7.13324
_cell_length_c     7.15688
_cell_angle_alpha  80.39671
_cell_angle_beta   70.43639
_cell_angle_gamma  60.11872
_cell_volume       296.45578
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.33410 0.33181 0.00000 1.00000
  Tb3 Tb 0.66590 0.66819 0.00000 1.00000
  Th1 Th 0.16555 0.66890 0.50000 1.00000
  Th2 Th 0.83445 0.33110 0.50000 1.00000
  Se1 Se 0.41572 0.67555 0.75425 1.00000
  Se2 Se 0.73800 0.00000 0.75041 1.00000
  Se3 Se 0.09127 0.32445 0.75425 1.00000
  Se4 Se 0.26200 0.00000 0.24959 1.00000
  Se5 Se 0.58428 0.32445 0.24575 1.00000
  Se6 Se 0.90873 0.67555 0.24575 1.00000
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