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TbAl2SnH6

Alexandria ALEX

Alex-ID: agm007857230 · Space group: C2/c (#15)

Basic Information

Formula
TbAl2SnH6
Alex-ID
agm007857230
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.43
ų
Cell a
6.3698
Å
Cell b
6.3698
Å
Cell c
7.1324
Å
α angle
71.35
°
β angle
71.35
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2SnH6
Tb
2.00 · 10.0%
Al
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.1787
eV/atom
Corrected total energy
-74.7031
eV
Raw total energy
-74.7031
eV

Electronic Structure

Indirect band gap
0.0250
eV
Direct band gap
0.1261
eV
DOS at Fermi level
1.1224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2217_spg15

Decomposition

AlH3 TbH3 Sn Al

Computed at

2024-02-09 02:40:59

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: agm007857230).

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 agm007857230
data_agm007857230
_cell_length_a     6.36977
_cell_length_b     6.36977
_cell_length_c     7.13242
_cell_angle_alpha  71.34658
_cell_angle_beta   71.34658
_cell_angle_gamma  70.84336
_cell_volume       251.42969
_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 0.51338 0.48662 0.75000 1.00000
  Tb2 Tb 0.48662 0.51338 0.25000 1.00000
  Al1 Al 0.90278 0.67190 0.23641 1.00000
  Al2 Al 0.32810 0.09722 0.26359 1.00000
  Al3 Al 0.09722 0.32810 0.76359 1.00000
  Al4 Al 0.67190 0.90278 0.73641 1.00000
  Sn1 Sn 0.07536 0.92464 0.75000 1.00000
  Sn2 Sn 0.92464 0.07536 0.25000 1.00000
  H1 H 0.46327 0.14563 0.76646 1.00000
  H2 H 0.85437 0.53673 0.73354 1.00000
  H3 H 0.53673 0.85437 0.23354 1.00000
  H4 H 0.14563 0.46327 0.26646 1.00000
  H5 H 0.58138 0.81748 0.58675 1.00000
  H6 H 0.18252 0.41862 0.91325 1.00000
  H7 H 0.41862 0.18252 0.41325 1.00000
  H8 H 0.81748 0.58138 0.08675 1.00000
  H9 H 0.51517 0.71169 0.93154 1.00000
  H10 H 0.28831 0.48483 0.56846 1.00000
  H11 H 0.48483 0.28831 0.06846 1.00000
  H12 H 0.71169 0.51517 0.43154 1.00000
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