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Si3As2

Alexandria ALEX

Alex-ID: agm005407591 · Space group: P-3m1 (#164)

Basic Information

Formula
Si3As2
Alex-ID
agm005407591
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
94.37
ų
Cell a
4.5570
Å
Cell b
4.5570
Å
Cell c
5.2475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3As2
Si
3.00 · 60.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5057
eV/atom
Formation energy
0.4314
eV/atom
Corrected total energy
-23.4111
eV
Raw total energy
-23.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_139_spg12

Decomposition

SiAs Si

Computed at

2023-03-17 21:12:01.088239

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: agm005407591).

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 agm005407591
data_agm005407591
_cell_length_a     4.55698
_cell_length_b     4.55698
_cell_length_c     5.24751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       94.37075
_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 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.76832 1.00000
  Si3 Si 0.33333 0.66667 0.23168 1.00000
  As1 As 0.66667 0.33333 0.25446 1.00000
  As2 As 0.33333 0.66667 0.74554 1.00000
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