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IrOsPd

Alexandria ALEX

Alex-ID: agm005673023 · Space group: P3m1 (#156)

Basic Information

Formula
IrOsPd
Alex-ID
agm005673023
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
88.26
ų
Cell a
2.7501
Å
Cell b
2.7493
Å
Cell c
13.4810
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrOsPd
Ir
2.00 · 33.3%
Os
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-50.4262
eV
Raw total energy
-50.4262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.6551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2603_spg156

Decomposition

Ir8Os IrOs5 Pd

Computed at

2023-06-19 12:09:59.212981

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: agm005673023).

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 agm005673023
data_agm005673023
_cell_length_a     2.75008
_cell_length_b     2.74926
_cell_length_c     13.48105
_cell_angle_alpha  89.99169
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00982
_cell_volume       88.26173
_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
  Ir1 Ir 0.24017 0.48034 0.31599 1.00000
  Ir2 Ir 0.57514 0.15027 0.83271 1.00000
  Os1 Os 0.90690 0.81381 0.15611 1.00000
  Os2 Os 0.24108 0.48217 0.99608 1.00000
  Pd1 Pd 0.90972 0.81944 0.66107 1.00000
  Pd2 Pd 0.57438 0.14875 0.48698 1.00000
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