Navigation

HEAS Data Platform · Materials Science Database

SiAs2

Alexandria ALEX

Alex-ID: agm005430063 · Space group: C2/m (#12)

Basic Information

Formula
SiAs2
Alex-ID
agm005430063
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.71
ų
Cell a
5.4233
Å
Cell b
5.4233
Å
Cell c
7.5970
Å
α angle
73.68
°
β angle
73.68
°
γ angle
36.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAs2
Si
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4234
eV/atom
Formation energy
0.3384
eV/atom
Corrected total energy
-27.4140
eV
Raw total energy
-27.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.1508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

SiAs2

Computed at

2023-03-21 22:49:57.401698

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: agm005430063).

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 agm005430063
data_agm005430063
_cell_length_a     5.42326
_cell_length_b     5.42326
_cell_length_c     7.59700
_cell_angle_alpha  73.67780
_cell_angle_beta   73.67780
_cell_angle_gamma  36.08058
_cell_volume       125.71010
_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 0.56429 0.56429 0.17960 1.00000
  Si2 Si 0.43571 0.43571 0.82040 1.00000
  As1 As 0.12071 0.12071 0.88889 1.00000
  As2 As 0.88374 0.88374 0.61131 1.00000
  As3 As 0.87929 0.87929 0.11111 1.00000
  As4 As 0.11626 0.11626 0.38869 1.00000
Get direct link