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Pa2Si4Os3

Alexandria ALEX

Alex-ID: agm003334293 · Space group: Fmmm (#69)

Basic Information

Formula
Pa2Si4Os3
Alex-ID
agm003334293
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
155.22
ų
Cell a
5.5573
Å
Cell b
5.5573
Å
Cell c
6.4518
Å
α angle
102.25
°
β angle
102.25
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Si4Os3
Pa
2.00 · 22.2%
Si
4.00 · 44.4%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2518
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-78.3885
eV
Raw total energy
-78.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.1767
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

Pa2Si5Os3 Pa2Si3Os Pa4Si6Os7

Computed at

2022-01-30 04:04:45.222040

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: agm003334293).

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 agm003334293
data_agm003334293
_cell_length_a     5.55726
_cell_length_b     5.55726
_cell_length_c     6.45184
_cell_angle_alpha  102.24726
_cell_angle_beta   102.24726
_cell_angle_gamma  120.49361
_cell_volume       155.21703
_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 0.62754 0.62754 0.25508 1.00000
  Pa2 Pa 0.37246 0.37246 0.74492 1.00000
  Si1 Si 0.01083 0.66542 0.67625 1.00000
  Si2 Si 0.66542 0.01083 0.67625 1.00000
  Si3 Si 0.98917 0.33458 0.32375 1.00000
  Si4 Si 0.33458 0.98917 0.32375 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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