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SiPOs2CN

Alexandria ALEX

Alex-ID: agm002047232 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SiPOs2CN
Alex-ID
agm002047232
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.13
ų
Cell a
5.9458
Å
Cell b
2.8108
Å
Cell c
10.6196
Å
α angle
90.00
°
β angle
117.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPOs2CN
P
2.00 · 16.7%
Si
2.00 · 16.7%
Os
4.00 · 33.3%
C
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.7065
eV/atom
Formation energy
0.1621
eV/atom
Corrected total energy
-98.9926
eV
Raw total energy
-98.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
5.1361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_36_spg8

Decomposition

P2Os Si3Os2 Si3N4 C Os

Computed at

2021-10-10 10:52:08

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: agm002047232).

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 agm002047232
data_agm002047232
_cell_length_a     5.94584
_cell_length_b     2.81075
_cell_length_c     10.61955
_cell_angle_alpha  90.00000
_cell_angle_beta   116.99871
_cell_angle_gamma  90.00000
_cell_volume       158.13478
_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
  P1 P 0.21801 0.00000 0.31040 1.00000
  P2 P 0.21801 0.50000 0.81040 1.00000
  Si1 Si 0.88161 0.00000 0.97431 1.00000
  Si2 Si 0.88161 0.50000 0.47431 1.00000
  Os1 Os 0.55821 0.00000 0.26584 1.00000
  Os2 Os 0.55821 0.50000 0.76584 1.00000
  Os3 Os 0.49826 0.00000 0.99605 1.00000
  Os4 Os 0.49826 0.50000 0.49605 1.00000
  C1 C 0.35816 0.00000 0.59854 1.00000
  C2 C 0.35816 0.50000 0.09854 1.00000
  N1 N 0.09052 0.00000 0.53689 1.00000
  N2 N 0.09052 0.50000 0.03689 1.00000
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