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PIr8

Alexandria ALEX

Alex-ID: agm005503658 · Space group: I4/mmm (#139)

Basic Information

Formula
PIr8
Alex-ID
agm005503658
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.43
ų
Cell a
6.0824
Å
Cell b
6.0824
Å
Cell c
6.0824
Å
α angle
96.02
°
β angle
96.02
°
γ angle
142.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PIr8
P
1.00 · 11.1%
Ir
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
0.1800
eV/atom
Corrected total energy
-74.6782
eV
Raw total energy
-74.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

PIr2 Ir

Computed at

2023-03-19 14:31:55.073766

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: agm005503658).

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 agm005503658
data_agm005503658
_cell_length_a     6.08241
_cell_length_b     6.08241
_cell_length_c     6.08241
_cell_angle_alpha  96.01636
_cell_angle_beta   96.01636
_cell_angle_gamma  142.22060
_cell_volume       130.43012
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.32940 0.67060 0.00000 1.00000
  Ir2 Ir 0.67060 0.32940 0.00000 1.00000
  Ir3 Ir 0.00000 0.32633 0.32633 1.00000
  Ir4 Ir 0.67060 0.67060 0.34119 1.00000
  Ir5 Ir 0.32633 0.00000 0.32633 1.00000
  Ir6 Ir 0.32940 0.32940 0.65881 1.00000
  Ir7 Ir 0.00000 0.67367 0.67367 1.00000
  Ir8 Ir 0.67367 0.00000 0.67367 1.00000
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