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Tb3CeSi4

Alexandria ALEX

Alex-ID: agm003550197 · Space group: Immm (#71)

Basic Information

Formula
Tb3CeSi4
Alex-ID
agm003550197
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.88
ų
Cell a
4.0086
Å
Cell b
6.3510
Å
Cell c
8.6322
Å
α angle
111.58
°
β angle
103.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CeSi4
Tb
3.00 · 37.5%
Ce
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2950
eV/atom
Formation energy
-0.4958
eV/atom
Corrected total energy
-45.4890
eV
Raw total energy
-45.4890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
8.4061
Total magnetisation
0.5517
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

CeSi TbSi

Computed at

2022-03-23 02:28:55.354468

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: agm003550197).

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 agm003550197
data_agm003550197
_cell_length_a     4.00856
_cell_length_b     6.35101
_cell_length_c     8.63218
_cell_angle_alpha  111.58291
_cell_angle_beta   103.42585
_cell_angle_gamma  90.00000
_cell_volume       197.88032
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.19287 0.19286 0.38574 1.00000
  Tb3 Tb 0.80713 0.80714 0.61426 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36835 0.55235 0.73669 1.00000
  Si2 Si 0.63165 0.44765 0.26331 1.00000
  Si3 Si 0.63161 0.81554 0.26323 1.00000
  Si4 Si 0.36839 0.18446 0.73677 1.00000
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