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Os2PdSe

Alexandria ALEX

Alex-ID: agm002889546 · Space group: I-42d (#122)

Basic Information

Formula
Os2PdSe
Alex-ID
agm002889546
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.81
ų
Cell a
5.3222
Å
Cell b
5.3222
Å
Cell c
7.0783
Å
α angle
67.92
°
β angle
67.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2PdSe
Os
4.00 · 50.0%
Se
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4539
eV/atom
Formation energy
1.2948
eV/atom
Corrected total energy
-51.9274
eV
Raw total energy
-51.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
8.4547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

PdSe Os

Computed at

2016-12-28 22:54:08

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: agm002889546).

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 agm002889546
data_agm002889546
_cell_length_a     5.32215
_cell_length_b     5.32215
_cell_length_c     7.07829
_cell_angle_alpha  67.91702
_cell_angle_beta   67.91702
_cell_angle_gamma  90.00000
_cell_volume       169.80908
_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 0.60367 0.12500 0.25000 1.00000
  Os2 Os 0.14633 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.39633 0.75000 1.00000
  Os4 Os 0.87500 0.85367 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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