Navigation

HEAS Data Platform · Materials Science Database

Pa3Si2Se

Alexandria ALEX

Alex-ID: agm005755867 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Si2Se
Alex-ID
agm005755867
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.82
ų
Cell a
7.0753
Å
Cell b
7.0753
Å
Cell c
7.0420
Å
α angle
99.63
°
β angle
99.63
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si2Se
Pa
6.00 · 50.0%
Si
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.7140
eV/atom
Corrected total energy
-94.2332
eV
Raw total energy
-94.2332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
13.3780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Pa5Si4 Pa3SiSe2 PaSi2

Computed at

2023-08-24 23:10:52.958722

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: agm005755867).

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 agm005755867
data_agm005755867
_cell_length_a     7.07526
_cell_length_b     7.07526
_cell_length_c     7.04205
_cell_angle_alpha  99.62957
_cell_angle_beta   99.62957
_cell_angle_gamma  119.96615
_cell_volume       287.81586
_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 0.57354 0.90688 0.73954 1.00000
  Pa2 Pa 0.09312 0.42645 0.26046 1.00000
  Pa3 Pa 0.92049 0.58179 0.74429 1.00000
  Pa4 Pa 0.24846 0.25382 0.74429 1.00000
  Pa5 Pa 0.41821 0.07951 0.25571 1.00000
  Pa6 Pa 0.74618 0.75154 0.25571 1.00000
  Si1 Si 0.83334 0.16666 0.50000 1.00000
  Si2 Si 0.33334 0.66666 0.00000 1.00000
  Si3 Si 0.16311 0.83689 0.50000 1.00000
  Si4 Si 0.50356 0.49645 0.50000 1.00000
  Se1 Se 0.99884 0.00116 1.00000 1.00000
  Se2 Se 0.66783 0.33217 1.00000 1.00000
Get direct link