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Al4SiH

Alexandria ALEX

Alex-ID: agm007358024 · Space group: Cm (#8)

Basic Information

Formula
Al4SiH
Alex-ID
agm007358024
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.35
ų
Cell a
4.0322
Å
Cell b
3.9631
Å
Cell c
5.9390
Å
α angle
109.61
°
β angle
91.51
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4SiH
Al
4.00 · 66.7%
Si
1.00 · 16.7%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.1418
eV/atom
Corrected total energy
-22.7941
eV
Raw total energy
-22.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_168_spg6

Decomposition

Al Si AlH3

Computed at

2025-05-27 11:43:06

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: agm007358024).

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 agm007358024
data_agm007358024
_cell_length_a     4.03220
_cell_length_b     3.96312
_cell_length_c     5.93900
_cell_angle_alpha  109.61191
_cell_angle_beta   91.51250
_cell_angle_gamma  90.44332
_cell_volume       89.35491
_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 0.49842 0.81193 0.71697 1.00000
  Al2 Al 0.49246 0.12911 0.35067 1.00000
  Al3 Al 0.99910 0.63023 0.35767 1.00000
  Al4 Al 0.98910 0.32902 0.74763 1.00000
  Si1 Si 0.49869 0.47804 0.04731 1.00000
  H1 H 0.01444 0.10539 0.29093 1.00000
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