Navigation

HEAS Data Platform · Materials Science Database

Al3SiH2

Alexandria ALEX

Alex-ID: agm007373532 · Space group: C2/c (#15)

Basic Information

Formula
Al3SiH2
Alex-ID
agm007373532
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
147.63
ų
Cell a
5.7365
Å
Cell b
5.7365
Å
Cell c
4.5690
Å
α angle
83.31
°
β angle
83.31
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3SiH2
Al
6.00 · 50.0%
Si
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
0.2051
eV/atom
Corrected total energy
-43.8165
eV
Raw total energy
-43.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2137
eV
DOS at Fermi level
1.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_830_spg63

Decomposition

Al Si AlH3

Computed at

2024-02-09 08:24:06

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: agm007373532).

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 agm007373532
data_agm007373532
_cell_length_a     5.73655
_cell_length_b     5.73655
_cell_length_c     4.56896
_cell_angle_alpha  83.30952
_cell_angle_beta   83.30952
_cell_angle_gamma  94.64864
_cell_volume       147.63031
_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 0.23515 0.76485 0.75000 1.00000
  Al2 Al 0.66407 0.93789 0.78746 1.00000
  Al3 Al 0.93789 0.66407 0.28746 1.00000
  Al4 Al 0.06211 0.33593 0.71254 1.00000
  Al5 Al 0.33593 0.06211 0.21254 1.00000
  Al6 Al 0.76485 0.23515 0.25000 1.00000
  Si1 Si 0.43065 0.56935 0.25000 1.00000
  Si2 Si 0.56935 0.43065 0.75000 1.00000
  H1 H 0.92523 0.84354 0.91787 1.00000
  H2 H 0.84354 0.92523 0.41787 1.00000
  H3 H 0.07477 0.15646 0.08213 1.00000
  H4 H 0.15646 0.07477 0.58213 1.00000
Get direct link