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TiAl2H8S

Alexandria ALEX

Alex-ID: agm007487733 · Space group: R-3 (#148)

Basic Information

Formula
TiAl2H8S
Alex-ID
agm007487733
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
113.57
ų
Cell a
5.1395
Å
Cell b
5.1395
Å
Cell c
5.1395
Å
α angle
68.69
°
β angle
68.69
°
γ angle
68.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2H8S
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3153
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-46.5277
eV
Raw total energy
-45.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
1.8831
Total magnetisation
0.0499
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

AlH9 AlH3 TiH2 Al2S3

Computed at

2024-02-09 06:25:33

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: agm007487733).

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 agm007487733
data_agm007487733
_cell_length_a     5.13949
_cell_length_b     5.13949
_cell_length_c     5.13949
_cell_angle_alpha  68.69342
_cell_angle_beta   68.69342
_cell_angle_gamma  68.69342
_cell_volume       113.57034
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.30281 0.30281 0.30281 1.00000
  Al2 Al 0.69719 0.69719 0.69719 1.00000
  H1 H 0.15488 0.15488 0.15488 1.00000
  H2 H 0.18756 0.05708 0.60242 1.00000
  H3 H 0.84512 0.84512 0.84512 1.00000
  H4 H 0.60242 0.18756 0.05708 1.00000
  H5 H 0.39758 0.81244 0.94292 1.00000
  H6 H 0.05708 0.60242 0.18756 1.00000
  H7 H 0.94292 0.39758 0.81244 1.00000
  H8 H 0.81244 0.94292 0.39758 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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