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Th4SiSe3

Alexandria ALEX

Alex-ID: agm002242521 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th4SiSe3
Alex-ID
agm002242521
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.03
ų
Cell a
5.9695
Å
Cell b
5.9695
Å
Cell c
7.3179
Å
α angle
65.93
°
β angle
65.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4SiSe3
Si
1.00 · 12.5%
Se
3.00 · 37.5%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.3758
eV/atom
Corrected total energy
-56.5909
eV
Raw total energy
-56.5909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Th4SiSe3

Computed at

2018-07-05 16:15:36

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: agm002242521).

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 agm002242521
data_agm002242521
_cell_length_a     5.96954
_cell_length_b     5.96954
_cell_length_c     7.31788
_cell_angle_alpha  65.93178
_cell_angle_beta   65.92918
_cell_angle_gamma  90.00012
_cell_volume       213.02731
_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 0.00265 0.00246 0.99727 1.00000
  Se1 Se 0.50267 0.50244 0.99727 1.00000
  Se2 Se 0.75261 0.25267 0.49726 1.00000
  Se3 Se 0.25270 0.75240 0.49726 1.00000
  Th1 Th 0.24707 0.24686 0.50836 1.00000
  Th2 Th 0.75824 0.75818 0.48617 1.00000
  Th3 Th 0.00266 0.50246 0.99727 1.00000
  Th4 Th 0.50265 0.00245 0.99727 1.00000
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