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PIr5

Alexandria ALEX

Alex-ID: agm005482002 · Space group: Cmmm (#65)

Basic Information

Formula
PIr5
Alex-ID
agm005482002
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.59
ų
Cell a
6.4659
Å
Cell b
6.4659
Å
Cell c
3.4129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PIr5
P
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3500
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-48.8116
eV
Raw total energy
-48.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
4.8734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_169_spg65

Decomposition

PIr2 Ir

Computed at

2023-03-21 17:53:04.175477

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: agm005482002).

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 agm005482002
data_agm005482002
_cell_length_a     6.46593
_cell_length_b     6.46593
_cell_length_c     3.41293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.63662
_cell_volume       86.59318
_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 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.35938 0.64062 0.50000 1.00000
  Ir2 Ir 0.18283 0.81717 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.81717 0.18283 0.00000 1.00000
  Ir5 Ir 0.64062 0.35938 0.50000 1.00000
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