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SiAsH

Alexandria ALEX

Alex-ID: agm005648745 · Space group: P2_1/c (#14)

Basic Information

Formula
SiAsH
Alex-ID
agm005648745
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
239.29
ų
Cell a
6.0196
Å
Cell b
7.2089
Å
Cell c
6.6614
Å
α angle
124.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAsH
Si
4.00 · 33.3%
As
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-53.6278
eV
Raw total energy
-53.6278
eV

Electronic Structure

Indirect band gap
2.0860
eV
Direct band gap
2.2206
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8364_spg14

Decomposition

SiAs2 SiH20 SiAs

Computed at

2023-06-19 09:53:09.647812

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: agm005648745).

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 agm005648745
data_agm005648745
_cell_length_a     6.01958
_cell_length_b     7.20895
_cell_length_c     6.66136
_cell_angle_alpha  124.12758
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.28817
_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
  Si1 Si 0.28193 0.09248 0.96722 1.00000
  Si2 Si 0.78193 0.40752 0.03278 1.00000
  Si3 Si 0.71807 0.90752 0.03278 1.00000
  Si4 Si 0.21807 0.59248 0.96722 1.00000
  As1 As 0.13772 0.46394 0.22442 1.00000
  As2 As 0.63772 0.03606 0.77558 1.00000
  As3 As 0.86228 0.53606 0.77558 1.00000
  As4 As 0.36228 0.96394 0.22442 1.00000
  H1 H 0.11778 0.94133 0.77139 1.00000
  H2 H 0.61778 0.55867 0.22861 1.00000
  H3 H 0.88222 0.05867 0.22861 1.00000
  H4 H 0.38222 0.44133 0.77139 1.00000
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