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Pm2Si2HOs2

Alexandria ALEX

Alex-ID: agm004544752 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Si2HOs2
Alex-ID
agm004544752
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.45
ų
Cell a
4.1470
Å
Cell b
5.7553
Å
Cell c
5.9022
Å
α angle
74.57
°
β angle
69.43
°
γ angle
68.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si2HOs2
Pm
2.00 · 28.6%
Si
2.00 · 28.6%
H
1.00 · 14.3%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.5646
eV/atom
Corrected total energy
-49.9987
eV
Raw total energy
-49.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_50_spg2

Decomposition

PmSiOs PmH2 Pm(SiOs)2

Computed at

2022-06-22 04:07:07.251655

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: agm004544752).

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 agm004544752
data_agm004544752
_cell_length_a     4.14699
_cell_length_b     5.75530
_cell_length_c     5.90223
_cell_angle_alpha  74.56834
_cell_angle_beta   69.43271
_cell_angle_gamma  68.88288
_cell_volume       121.45345
_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
  Pm1 Pm 0.56718 0.17299 0.69265 1.00000
  Pm2 Pm 0.43282 0.82701 0.30735 1.00000
  Si1 Si 0.15996 0.40011 0.27997 1.00000
  Si2 Si 0.84004 0.59989 0.72003 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.20467 0.69779 0.89288 1.00000
  Os2 Os 0.79533 0.30221 0.10712 1.00000
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