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Al4SiH4

Alexandria ALEX

Alex-ID: agm098399766 · Space group: P1 (#1)

Basic Information

Formula
Al4SiH4
Alex-ID
agm098399766
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.65
ų
Cell a
5.6652
Å
Cell b
5.5047
Å
Cell c
6.7429
Å
α angle
86.15
°
β angle
96.31
°
γ angle
85.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4SiH4
Al
8.00 · 44.4%
Si
2.00 · 11.1%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
0.1949
eV/atom
Corrected total energy
-63.2206
eV
Raw total energy
-63.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
2.0567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_1034_spg1

Decomposition

Al Si AlH3

Computed at

2025-04-29 16:36:44

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: agm098399766).

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 agm098399766
data_agm098399766
_cell_length_a     5.66515
_cell_length_b     5.50472
_cell_length_c     6.74293
_cell_angle_alpha  86.14965
_cell_angle_beta   96.31011
_cell_angle_gamma  85.18909
_cell_volume       207.64838
_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
  Al1 Al 0.83338 0.59770 0.81561 1.00000
  Al2 Al 0.13474 0.34917 0.19413 1.00000
  Al3 Al 0.74160 0.09846 0.79867 1.00000
  Al4 Al 0.28274 0.83173 0.24536 1.00000
  Al5 Al 0.81774 0.72965 0.25698 1.00000
  Al6 Al 0.22628 0.24196 0.82469 1.00000
  Al7 Al 0.59832 0.34805 0.45505 1.00000
  Al8 Al 0.37307 0.78958 0.71362 1.00000
  Si1 Si 0.02369 0.06217 0.49273 1.00000
  Si2 Si 0.53786 0.43908 0.06833 1.00000
  H1 H 0.56911 0.92871 0.28497 1.00000
  H2 H 0.16565 0.30512 0.54657 1.00000
  H3 H 0.70437 0.19359 0.08192 1.00000
  H4 H 0.14341 0.59507 0.75788 1.00000
  H5 H 0.39471 0.63007 0.48729 1.00000
  H6 H 0.80242 0.58242 0.50899 1.00000
  H7 H 0.28393 0.91563 0.96581 1.00000
  H8 H 0.86698 0.86184 0.00141 1.00000
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