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PIr4Se

Alexandria ALEX

Alex-ID: agm005484121 · Space group: F-43m (#216)

Basic Information

Formula
PIr4Se
Alex-ID
agm005484121
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
101.13
ų
Cell a
5.2296
Å
Cell b
5.2296
Å
Cell c
5.2296
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PIr4Se
P
1.00 · 16.7%
Ir
4.00 · 66.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2960
eV/atom
Formation energy
0.9778
eV/atom
Corrected total energy
-38.4775
eV
Raw total energy
-38.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

PIrSe Ir

Computed at

2023-03-21 18:06:35.578315

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: agm005484121).

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 agm005484121
data_agm005484121
_cell_length_a     5.22958
_cell_length_b     5.22958
_cell_length_c     5.22958
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       101.13117
_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
  P1 P 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.87424 0.37525 0.37525 1.00000
  Ir2 Ir 0.37525 0.37525 0.87424 1.00000
  Ir3 Ir 0.37525 0.87424 0.37525 1.00000
  Ir4 Ir 0.37525 0.37525 0.37525 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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