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Pr8IrRu3I4

Alexandria ALEX

Alex-ID: agm004717366 · Space group: R-3m (#166)

Basic Information

Formula
Pr8IrRu3I4
Alex-ID
agm004717366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.74
ų
Cell a
8.3946
Å
Cell b
9.5407
Å
Cell c
8.3961
Å
α angle
116.09
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8IrRu3I4
Pr
8.00 · 50.0%
Ir
1.00 · 6.3%
Ru
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.6929
eV/atom
Corrected total energy
-92.2466
eV
Raw total energy
-92.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

PrRu2 Pr3RuI3 Pr7Ru3 Pr2IrI

Computed at

2023-02-05 06:30:15.647677

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: agm004717366).

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 agm004717366
data_agm004717366
_cell_length_a     8.39459
_cell_length_b     9.54075
_cell_length_c     8.39607
_cell_angle_alpha  116.08717
_cell_angle_beta   119.99418
_cell_angle_gamma  90.00000
_cell_volume       501.73665
_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 0.23049 0.68556 0.95502 1.00000
  Pr2 Pr 0.23044 0.68548 0.46087 1.00000
  Pr3 Pr 0.27107 0.31325 0.54213 1.00000
  Pr4 Pr 0.72453 0.68556 0.95502 1.00000
  Pr5 Pr 0.27547 0.31444 0.04498 1.00000
  Pr6 Pr 0.72893 0.68675 0.45787 1.00000
  Pr7 Pr 0.76956 0.31452 0.53913 1.00000
  Pr8 Pr 0.76951 0.31444 0.04498 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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