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Pr6PIr2Br3

Alexandria ALEX

Alex-ID: agm004597372 · Space group: C2/m (#12)

Basic Information

Formula
Pr6PIr2Br3
Alex-ID
agm004597372
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.05
ų
Cell a
7.3251
Å
Cell b
7.3251
Å
Cell c
8.0945
Å
α angle
98.60
°
β angle
98.60
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6PIr2Br3
Pr
6.00 · 50.0%
P
1.00 · 8.3%
Ir
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.1896
eV/atom
Corrected total energy
-71.1289
eV
Raw total energy
-71.1289
eV

Electronic Structure

Indirect band gap
0.0914
eV
Direct band gap
0.1776
eV
DOS at Fermi level
1.9687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr7Ir3 Pr2IrBr Pr2PBr2 Pr5Ir3

Computed at

2022-06-28 20:01:20.892888

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: agm004597372).

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 agm004597372
data_agm004597372
_cell_length_a     7.32512
_cell_length_b     7.32512
_cell_length_c     8.09454
_cell_angle_alpha  98.60090
_cell_angle_beta   98.60090
_cell_angle_gamma  119.97000
_cell_volume       359.04757
_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 0.93424 0.59192 0.80212 1.00000
  Pr2 Pr 0.72300 0.72300 0.19761 1.00000
  Pr3 Pr 0.06576 0.40808 0.19788 1.00000
  Pr4 Pr 0.59192 0.93424 0.80212 1.00000
  Pr5 Pr 0.27700 0.27700 0.80239 1.00000
  Pr6 Pr 0.40808 0.06576 0.19788 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33308 0.66692 0.00000 1.00000
  Ir2 Ir 0.66692 0.33308 0.00000 1.00000
  Br1 Br 0.16315 0.83685 0.50000 1.00000
  Br2 Br 0.83685 0.16315 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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