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Pa6Ir5Os

Alexandria ALEX

Alex-ID: agm006126282 · Space group: C2/m (#12)

Basic Information

Formula
Pa6Ir5Os
Alex-ID
agm006126282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.12
ų
Cell a
8.5074
Å
Cell b
4.3250
Å
Cell c
8.2796
Å
α angle
74.87
°
β angle
119.90
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Ir5Os
Pa
6.00 · 50.0%
Os
1.00 · 8.3%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.6183
eV/atom
Corrected total energy
-119.9468
eV
Raw total energy
-119.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_183_spg12

Decomposition

Pa4Ir3Os PaIr

Computed at

2023-09-03 07:51:56.863571

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: agm006126282).

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 agm006126282
data_agm006126282
_cell_length_a     8.50738
_cell_length_b     4.32501
_cell_length_c     8.27961
_cell_angle_alpha  74.87073
_cell_angle_beta   119.89968
_cell_angle_gamma  104.73149
_cell_volume       252.11931
_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
  Pa1 Pa 0.38234 0.07924 0.22379 1.00000
  Pa2 Pa 0.97453 0.60643 0.76163 1.00000
  Pa3 Pa 0.22120 0.24819 0.72483 1.00000
  Pa4 Pa 0.77880 0.75181 0.27517 1.00000
  Pa5 Pa 0.02547 0.39357 0.23837 1.00000
  Pa6 Pa 0.61766 0.92076 0.77621 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.77270 0.13611 0.50051 1.00000
  Ir2 Ir 0.62177 0.30201 0.01782 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.37823 0.69799 0.98218 1.00000
  Ir5 Ir 0.22730 0.86389 0.49949 1.00000
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