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Pa3SiAs2

Alexandria ALEX

Alex-ID: agm005642709 · Space group: C2/m (#12)

Basic Information

Formula
Pa3SiAs2
Alex-ID
agm005642709
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.21
ų
Cell a
7.0858
Å
Cell b
7.0858
Å
Cell c
7.0789
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3SiAs2
Pa
6.00 · 50.0%
Si
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.8484
eV/atom
Corrected total energy
-96.6166
eV
Raw total energy
-96.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Pa5Si4 PaSi2 PaAs

Computed at

2023-08-24 23:49:25.226944

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: agm005642709).

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 agm005642709
data_agm005642709
_cell_length_a     7.08581
_cell_length_b     7.08582
_cell_length_c     7.07892
_cell_angle_alpha  99.60146
_cell_angle_beta   99.60146
_cell_angle_gamma  119.99032
_cell_volume       290.20833
_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
  Pa1 Pa 0.58948 0.92281 0.75605 1.00000
  Pa2 Pa 0.07718 0.41051 0.24395 1.00000
  Pa3 Pa 0.91424 0.58463 0.75440 1.00000
  Pa4 Pa 0.25130 0.24757 0.75440 1.00000
  Pa5 Pa 0.41537 0.08576 0.24560 1.00000
  Pa6 Pa 0.75243 0.74870 0.24559 1.00000
  Si1 Si 0.00047 0.99954 1.00000 1.00000
  Si2 Si 0.66620 0.33380 0.00000 1.00000
  As1 As 0.83334 0.16666 0.50000 1.00000
  As2 As 0.33333 0.66666 0.00000 1.00000
  As3 As 0.16854 0.83146 0.50000 1.00000
  As4 As 0.49813 0.50187 0.50000 1.00000
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