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Pr4IrOs

Alexandria ALEX

Alex-ID: agm005859634 · Space group: C2/c (#15)

Basic Information

Formula
Pr4IrOs
Alex-ID
agm005859634
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.10
ų
Cell a
6.4880
Å
Cell b
7.8011
Å
Cell c
8.2071
Å
α angle
114.01
°
β angle
108.24
°
γ angle
99.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4IrOs
Pr
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.2807
eV/atom
Corrected total energy
-81.8212
eV
Raw total energy
-81.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
10.0805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Pr7Ir3 Pr5Os2 PrOs2

Computed at

2023-07-31 03:06:11.837835

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: agm005859634).

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 agm005859634
data_agm005859634
_cell_length_a     6.48803
_cell_length_b     7.80113
_cell_length_c     8.20713
_cell_angle_alpha  114.00576
_cell_angle_beta   108.23884
_cell_angle_gamma  99.97060
_cell_volume       338.09840
_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
  Pr1 Pr 0.00515 0.23876 0.86928 1.00000
  Pr2 Pr 0.79185 0.69368 0.64914 1.00000
  Pr3 Pr 0.36413 0.63052 0.86928 1.00000
  Pr4 Pr 0.35728 0.95545 0.64914 1.00000
  Pr5 Pr 0.64272 0.04455 0.35086 1.00000
  Pr6 Pr 0.63587 0.36948 0.13072 1.00000
  Pr7 Pr 0.20815 0.30632 0.35086 1.00000
  Pr8 Pr 0.99485 0.76124 0.13072 1.00000
  Ir1 Ir 0.38668 0.63668 0.27336 1.00000
  Ir2 Ir 0.61332 0.36332 0.72664 1.00000
  Os1 Os 0.25254 0.00254 0.00509 1.00000
  Os2 Os 0.74746 0.99746 0.99491 1.00000
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