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OsPd2Se

Alexandria ALEX

Alex-ID: agm002889524 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
OsPd2Se
Alex-ID
agm002889524
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
132.21
ų
Cell a
7.1725
Å
Cell b
7.1725
Å
Cell c
5.6856
Å
α angle
50.89
°
β angle
50.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsPd2Se
Os
2.00 · 25.0%
Se
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7032
eV/atom
Formation energy
0.5243
eV/atom
Corrected total energy
-46.0179
eV
Raw total energy
-46.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0941
Total magnetisation
1.9014
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Pd3Se2 Pd4Se Os

Computed at

2023-03-26 19:18:04.418595

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: agm002889524).

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 agm002889524
data_agm002889524
_cell_length_a     7.17247
_cell_length_b     7.17247
_cell_length_c     5.68565
_cell_angle_alpha  50.89437
_cell_angle_beta   50.89437
_cell_angle_gamma  90.00000
_cell_volume       132.20734
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.60579 0.12500 0.25000 1.00000
  Pd2 Pd 0.14421 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.39421 0.75000 1.00000
  Pd4 Pd 0.87500 0.85579 0.75000 1.00000
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