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Ir(PdSe3)2

Alexandria ALEX

Alex-ID: agm005689723 · Space group: C2/m (#12)

Basic Information

Formula
Ir(PdSe3)2
Alex-ID
agm005689723
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.39
ų
Cell a
3.8385
Å
Cell b
6.1493
Å
Cell c
9.2095
Å
α angle
101.17
°
β angle
102.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(PdSe3)2
Ir
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.2577
eV/atom
Corrected total energy
-42.5092
eV
Raw total energy
-42.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

PdSe2 IrSe2

Computed at

2023-07-09 13:06:41.426428

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: agm005689723).

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 agm005689723
data_agm005689723
_cell_length_a     3.83845
_cell_length_b     6.14926
_cell_length_c     9.20955
_cell_angle_alpha  101.17210
_cell_angle_beta   102.02834
_cell_angle_gamma  90.00000
_cell_volume       208.39225
_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 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83260 0.67450 0.66519 1.00000
  Pd2 Pd 0.16740 0.32550 0.33481 1.00000
  Se1 Se 0.35882 0.95299 0.71765 1.00000
  Se2 Se 0.02472 0.26909 0.04944 1.00000
  Se3 Se 0.68808 0.60443 0.37616 1.00000
  Se4 Se 0.97528 0.73091 0.95056 1.00000
  Se5 Se 0.64118 0.04701 0.28235 1.00000
  Se6 Se 0.31192 0.39557 0.62384 1.00000
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