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TaAl4SiH6

Alexandria ALEX

Alex-ID: agm006972914 · Space group: P6/mmm (#191)

Basic Information

Formula
TaAl4SiH6
Alex-ID
agm006972914
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
118.33
ų
Cell a
4.3771
Å
Cell b
4.3771
Å
Cell c
7.1315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAl4SiH6
Ta
1.00 · 8.3%
Al
4.00 · 33.3%
Si
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6421
eV/atom
Formation energy
0.4495
eV/atom
Corrected total energy
-46.3019
eV
Raw total energy
-46.3019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0138
Total magnetisation
1.2464
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

TaAl3 AlH3 TaSi2 Al

Computed at

2024-01-27 22:03:22.375265

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: agm006972914).

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 agm006972914
data_agm006972914
_cell_length_a     4.37709
_cell_length_b     4.37709
_cell_length_c     7.13145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.32563
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.19188 1.00000
  Al2 Al 0.33333 0.66667 0.19188 1.00000
  Al3 Al 0.33333 0.66667 0.80812 1.00000
  Al4 Al 0.66667 0.33333 0.80812 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.38594 1.00000
  H2 H 0.50000 0.50000 0.61406 1.00000
  H3 H 0.50000 0.00000 0.38594 1.00000
  H4 H 0.00000 0.50000 0.38594 1.00000
  H5 H 0.50000 0.00000 0.61406 1.00000
  H6 H 0.00000 0.50000 0.61406 1.00000
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