Navigation

HEAS Data Platform · Materials Science Database

TbAl3SiH6

Alexandria ALEX

Alex-ID: agm006772096 · Space group: R3 (#146)

Basic Information

Formula
TbAl3SiH6
Alex-ID
agm006772096
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
119.75
ų
Cell a
4.9349
Å
Cell b
4.9349
Å
Cell c
4.9349
Å
α angle
92.75
°
β angle
92.75
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl3SiH6
Tb
1.00 · 9.1%
Al
3.00 · 27.3%
Si
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3243
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-40.4738
eV
Raw total energy
-40.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
2.5839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_83_spg146

Decomposition

AlH3 TbH3 Si Al

Computed at

2024-01-27 21:59:52.869136

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: agm006772096).

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 agm006772096
data_agm006772096
_cell_length_a     4.93490
_cell_length_b     4.93490
_cell_length_c     4.93490
_cell_angle_alpha  92.74502
_cell_angle_beta   92.74502
_cell_angle_gamma  92.74502
_cell_volume       119.75350
_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 0.37440 0.37440 0.37440 1.00000
  Al1 Al 0.92411 0.82930 0.48939 1.00000
  Al2 Al 0.82930 0.48939 0.92411 1.00000
  Al3 Al 0.48939 0.92411 0.82930 1.00000
  Si1 Si 0.00943 0.00943 0.00943 1.00000
  H1 H 0.05439 0.48290 0.65105 1.00000
  H2 H 0.65105 0.05439 0.48290 1.00000
  H3 H 0.52707 0.30631 0.78111 1.00000
  H4 H 0.78111 0.52707 0.30631 1.00000
  H5 H 0.30631 0.78111 0.52707 1.00000
  H6 H 0.48290 0.65105 0.05439 1.00000
Get direct link