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Pr8Bi2Ir3

Alexandria ALEX

Alex-ID: agm003356005 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Bi2Ir3
Alex-ID
agm003356005
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.56
ų
Cell a
7.1771
Å
Cell b
8.3385
Å
Cell c
9.2778
Å
α angle
116.70
°
β angle
104.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Bi2Ir3
Pr
8.00 · 61.5%
Bi
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.5407
eV/atom
Corrected total energy
-79.6452
eV
Raw total energy
-79.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3190
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C8_213_spg12

Decomposition

Pr5Bi2Ir Pr5Ir3 PrBi

Computed at

2022-02-03 09:53:13.506155

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: agm003356005).

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 agm003356005
data_agm003356005
_cell_length_a     7.17707
_cell_length_b     8.33846
_cell_length_c     9.27783
_cell_angle_alpha  116.70361
_cell_angle_beta   104.34598
_cell_angle_gamma  90.00000
_cell_volume       476.55761
_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 0.89377 0.59334 0.18668 1.00000
  Pr2 Pr 0.10623 0.40666 0.81332 1.00000
  Pr3 Pr 0.90065 0.09853 0.19706 1.00000
  Pr4 Pr 0.09935 0.90147 0.80294 1.00000
  Pr5 Pr 0.60437 0.65710 0.79221 1.00000
  Pr6 Pr 0.60437 0.13511 0.79221 1.00000
  Pr7 Pr 0.39563 0.86489 0.20779 1.00000
  Pr8 Pr 0.39563 0.34290 0.20779 1.00000
  Bi1 Bi 0.33417 0.25769 0.51537 1.00000
  Bi2 Bi 0.66583 0.74231 0.48463 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25136 1.00000 1.00000
  Ir3 Ir 0.00000 0.74864 0.00000 1.00000
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