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Tb4Al5Si2

Alexandria ALEX

Alex-ID: agm005677190 · Space group: P2/m (#10)

Basic Information

Formula
Tb4Al5Si2
Alex-ID
agm005677190
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.04
ų
Cell a
4.3517
Å
Cell b
6.8674
Å
Cell c
8.0429
Å
α angle
87.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Al5Si2
Tb
4.00 · 36.4%
Al
5.00 · 45.5%
Si
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.5168
eV/atom
Corrected total energy
-53.7878
eV
Raw total energy
-53.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

Tb2AlSi2 TbAl2

Computed at

2023-06-21 09:45:23.378359

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: agm005677190).

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 agm005677190
data_agm005677190
_cell_length_a     4.35174
_cell_length_b     6.86737
_cell_length_c     8.04288
_cell_angle_alpha  87.02387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.03751
_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 0.50000 0.23995 0.59511 1.00000
  Tb2 Tb 0.50000 0.78674 0.86386 1.00000
  Tb3 Tb 0.50000 0.76005 0.40489 1.00000
  Tb4 Tb 0.50000 0.21326 0.13614 1.00000
  Al1 Al 0.00000 0.45070 0.33776 1.00000
  Al2 Al 0.00000 0.86229 0.12824 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.13771 0.87176 1.00000
  Al5 Al 0.00000 0.54930 0.66224 1.00000
  Si1 Si 0.00000 0.91878 0.63162 1.00000
  Si2 Si 0.00000 0.08122 0.36838 1.00000
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