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Tb4SiSe3

Alexandria ALEX

Alex-ID: agm002242520 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4SiSe3
Alex-ID
agm002242520
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.85
ų
Cell a
5.8038
Å
Cell b
5.8038
Å
Cell c
7.1409
Å
α angle
66.02
°
β angle
66.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SiSe3
Si
1.00 · 12.5%
Tb
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6085
eV/atom
Corrected total energy
-47.2923
eV
Raw total energy
-47.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1096
eV
DOS at Fermi level
2.5625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Tb4SiSe3

Computed at

2018-07-05 16:20:48

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: agm002242520).

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 agm002242520
data_agm002242520
_cell_length_a     5.80383
_cell_length_b     5.80383
_cell_length_c     7.14094
_cell_angle_alpha  66.02426
_cell_angle_beta   66.02279
_cell_angle_gamma  89.99929
_cell_volume       196.85179
_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
  Si1 Si 0.00266 0.00248 0.99727 1.00000
  Tb1 Tb 0.24375 0.24356 0.51503 1.00000
  Tb2 Tb 0.76154 0.76143 0.47952 1.00000
  Tb3 Tb 0.00267 0.50248 0.99726 1.00000
  Tb4 Tb 0.50266 0.00247 0.99726 1.00000
  Se1 Se 0.50267 0.50247 0.99726 1.00000
  Se2 Se 0.75264 0.25256 0.49726 1.00000
  Se3 Se 0.25267 0.75246 0.49726 1.00000
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