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Ir2PdBr

Alexandria ALEX

Alex-ID: agm002804451 · Space group: I-42d (#122)

Basic Information

Formula
Ir2PdBr
Alex-ID
agm002804451
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.96
ų
Cell a
3.7696
Å
Cell b
3.7696
Å
Cell c
10.1355
Å
α angle
79.28
°
β angle
79.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2PdBr
Ir
4.00 · 50.0%
Br
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0191
eV/atom
Formation energy
0.9015
eV/atom
Corrected total energy
-41.9633
eV
Raw total energy
-41.9633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5915
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

PdBr2 Ir Pd

Computed at

2017-02-23 15:35:23

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: agm002804451).

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 agm002804451
data_agm002804451
_cell_length_a     3.76962
_cell_length_b     3.76962
_cell_length_c     10.13555
_cell_angle_alpha  79.28288
_cell_angle_beta   79.28288
_cell_angle_gamma  90.00000
_cell_volume       138.95652
_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 0.64346 0.12500 0.25000 1.00000
  Ir2 Ir 0.10654 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.35654 0.75000 1.00000
  Ir4 Ir 0.87500 0.89346 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 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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