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Os2PdN

Alexandria ALEX

Alex-ID: agm002859092 · Space group: I-42d (#122)

Basic Information

Formula
Os2PdN
Alex-ID
agm002859092
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.30
ų
Cell a
4.9268
Å
Cell b
4.9268
Å
Cell c
6.3648
Å
α angle
67.23
°
β angle
67.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2PdN
Os
4.00 · 50.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9200
eV/atom
Formation energy
0.9200
eV/atom
Corrected total energy
-63.8496
eV
Raw total energy
-63.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Os Pd N2

Computed at

2016-12-29 00:51:55

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: agm002859092).

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 agm002859092
data_agm002859092
_cell_length_a     4.92677
_cell_length_b     4.92677
_cell_length_c     6.36480
_cell_angle_alpha  67.22998
_cell_angle_beta   67.22998
_cell_angle_gamma  90.00000
_cell_volume       129.29629
_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 0.51065 0.12500 0.25000 1.00000
  Os2 Os 0.23935 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.48935 0.75000 1.00000
  Os4 Os 0.87500 0.76065 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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