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SiAsP

Alexandria ALEX

Alex-ID: agm005694950 · Space group: R3m (#160)

Basic Information

Formula
SiAsP
Alex-ID
agm005694950
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
115.05
ų
Cell a
3.7186
Å
Cell b
6.5306
Å
Cell c
6.4575
Å
α angle
132.81
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAsP
Si
2.00 · 33.3%
As
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
0.1245
eV/atom
Corrected total energy
-30.2176
eV
Raw total energy
-30.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
1.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1184_spg160

Decomposition

SiAs2 SiP2

Computed at

2023-06-19 12:28:46.723642

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: agm005694950).

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 agm005694950
data_agm005694950
_cell_length_a     3.71857
_cell_length_b     6.53055
_cell_length_c     6.45754
_cell_angle_alpha  132.80840
_cell_angle_beta   90.00280
_cell_angle_gamma  89.98132
_cell_volume       115.04565
_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 0.65686 0.32600 0.47350 1.00000
  Si2 Si 0.15689 0.82595 0.47352 1.00000
  As1 As 0.15699 0.97183 0.19794 1.00000
  As2 As 0.65699 0.47182 0.19791 1.00000
  P1 P 0.15674 0.65562 0.71273 1.00000
  P2 P 0.65674 0.15561 0.71270 1.00000
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