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Pr8Ir3RhCl4

Alexandria ALEX

Alex-ID: agm004735656 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Ir3RhCl4
Alex-ID
agm004735656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
454.86
ų
Cell a
8.3133
Å
Cell b
8.9911
Å
Cell c
8.3125
Å
α angle
117.56
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ir3RhCl4
Pr
8.00 · 50.0%
Ir
3.00 · 18.8%
Rh
1.00 · 6.3%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.3235
eV/atom
Corrected total energy
-98.3968
eV
Raw total energy
-98.3968
eV

Electronic Structure

Indirect band gap
0.0297
eV
Direct band gap
0.0297
eV
DOS at Fermi level
5.3997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pr6Ir2RhCl3 Pr2IrCl

Computed at

2023-02-03 10:05:39.604615

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: agm004735656).

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 agm004735656
data_agm004735656
_cell_length_a     8.31334
_cell_length_b     8.99107
_cell_length_c     8.31254
_cell_angle_alpha  117.55585
_cell_angle_beta   120.00318
_cell_angle_gamma  90.00000
_cell_volume       454.86162
_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 0.23530 0.70398 0.96894 1.00000
  Pr2 Pr 0.23527 0.70396 0.47053 1.00000
  Pr3 Pr 0.26527 0.29610 0.53053 1.00000
  Pr4 Pr 0.73363 0.70398 0.96894 1.00000
  Pr5 Pr 0.26637 0.29602 0.03106 1.00000
  Pr6 Pr 0.73473 0.70390 0.46947 1.00000
  Pr7 Pr 0.76473 0.29604 0.52947 1.00000
  Pr8 Pr 0.76470 0.29602 0.03106 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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