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Pa4IrOs

Alexandria ALEX

Alex-ID: agm003746026 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa4IrOs
Alex-ID
agm003746026
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
310.65
ų
Cell a
6.7754
Å
Cell b
6.7700
Å
Cell c
6.7727
Å
α angle
90.00
°
β angle
89.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4IrOs
Pa
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3811
eV/atom
Formation energy
-0.0709
eV/atom
Corrected total energy
-117.0215
eV
Raw total energy
-117.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6167
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Pa4Ir3Os Pa4IrOs3 Pa

Computed at

2022-04-18 20:14:10.883350

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: agm003746026).

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 agm003746026
data_agm003746026
_cell_length_a     6.77537
_cell_length_b     6.77002
_cell_length_c     6.77271
_cell_angle_alpha  90.00000
_cell_angle_beta   89.64190
_cell_angle_gamma  90.00000
_cell_volume       310.65392
_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 0.84404 0.65364 0.15126 1.00000
  Pa2 Pa 0.65596 0.15364 0.84874 1.00000
  Pa3 Pa 0.34949 0.34740 0.34502 1.00000
  Pa4 Pa 0.15051 0.84740 0.65498 1.00000
  Pa5 Pa 0.15596 0.34636 0.84874 1.00000
  Pa6 Pa 0.34404 0.84636 0.15126 1.00000
  Pa7 Pa 0.65051 0.65260 0.65498 1.00000
  Pa8 Pa 0.84949 0.15260 0.34502 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
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