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Pr(SiOs)2

Alexandria ALEX

Alex-ID: agm012016605 · Space group: Fddd (#70)

Basic Information

Formula
Pr(SiOs)2
Alex-ID
agm012016605
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
189.79
ų
Cell a
8.2051
Å
Cell b
7.0611
Å
Cell c
5.8531
Å
α angle
78.28
°
β angle
57.42
°
γ angle
44.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SiOs)2
Pr
2.00 · 20.0%
Si
4.00 · 40.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.6297
eV/atom
Corrected total energy
-82.4764
eV
Raw total energy
-82.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.6620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

Pr(SiOs)2

Computed at

2024-11-01 06:42:35.418281

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: agm012016605).

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 agm012016605
data_agm012016605
_cell_length_a     8.20505
_cell_length_b     7.06112
_cell_length_c     5.85314
_cell_angle_alpha  78.27630
_cell_angle_beta   57.41877
_cell_angle_gamma  44.30493
_cell_volume       189.78571
_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
  Pr1 Pr 0.25000 0.25000 0.25000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.56624 0.93376 0.56624 1.00000
  Si2 Si 0.31624 0.68376 0.31624 1.00000
  Si3 Si 0.93376 0.56624 0.93376 1.00000
  Si4 Si 0.68376 0.31624 0.68376 1.00000
  Os1 Os 0.63284 0.63284 0.86716 1.00000
  Os2 Os 0.38284 0.38284 0.61716 1.00000
  Os3 Os 0.61716 0.61716 0.38284 1.00000
  Os4 Os 0.86716 0.86716 0.63284 1.00000
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