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Tb8SiSe3S4

Alexandria ALEX

Alex-ID: agm004716627 · Space group: R-3m (#166)

Basic Information

Formula
Tb8SiSe3S4
Alex-ID
agm004716627
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.72
ų
Cell a
8.0495
Å
Cell b
8.0481
Å
Cell c
8.0508
Å
α angle
120.02
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8SiSe3S4
Tb
8.00 · 50.0%
Si
1.00 · 6.3%
Se
3.00 · 18.8%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.9646
eV/atom
Corrected total energy
-100.8965
eV
Raw total energy
-98.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.7655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2SeS Tb4SiSe3 Tb4SiS3

Computed at

2023-02-05 10:06:41.589611

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: agm004716627).

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 agm004716627
data_agm004716627
_cell_length_a     8.04947
_cell_length_b     8.04814
_cell_length_c     8.05085
_cell_angle_alpha  120.02035
_cell_angle_beta   119.99434
_cell_angle_gamma  90.00000
_cell_volume       368.71650
_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 0.24714 0.76016 0.01287 1.00000
  Tb2 Tb 0.24720 0.76008 0.49440 1.00000
  Tb3 Tb 0.24194 0.22602 0.48387 1.00000
  Tb4 Tb 0.76573 0.76016 0.01287 1.00000
  Tb5 Tb 0.23427 0.23984 0.98713 1.00000
  Tb6 Tb 0.75806 0.77398 0.51613 1.00000
  Tb7 Tb 0.75280 0.23992 0.50560 1.00000
  Tb8 Tb 0.75286 0.23984 0.98713 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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