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PaSi6

Alexandria ALEX

Alex-ID: agm005404834 · Space group: Im-3m (#229)

Basic Information

Formula
PaSi6
Alex-ID
agm005404834
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
143.66
ų
Cell a
5.7145
Å
Cell b
5.7145
Å
Cell c
5.7145
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSi6
Pa
1.00 · 14.3%
Si
6.00 · 85.7%

Energy & Stability

Energy above hull
0.6518
eV/atom
Formation energy
0.4128
eV/atom
Corrected total energy
-39.1469
eV
Raw total energy
-39.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0569
Total magnetisation
2.1529
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

PaSi3 Si

Computed at

2022-12-15 19:56:38.513483

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: agm005404834).

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 agm005404834
data_agm005404834
_cell_length_a     5.71455
_cell_length_b     5.71455
_cell_length_c     5.71455
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       143.65604
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.50000 0.75000 0.25000 1.00000
  Si3 Si 0.25000 0.50000 0.75000 1.00000
  Si4 Si 0.75000 0.25000 0.50000 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.75000 0.50000 0.25000 1.00000
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