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Pr12IrPb6

Alexandria ALEX

Alex-ID: agm003692004 · Space group: R-3 (#148)

Basic Information

Formula
Pr12IrPb6
Alex-ID
agm003692004
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
671.73
ų
Cell a
8.7635
Å
Cell b
8.7635
Å
Cell c
8.7635
Å
α angle
92.03
°
β angle
92.03
°
γ angle
92.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12IrPb6
Pr
12.00 · 63.2%
Ir
1.00 · 5.3%
Pb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-95.5698
eV
Raw total energy
-95.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5227
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C12_45_spg148

Decomposition

Pr5Pb3 Pr5IrPb2 Pr

Computed at

2022-04-13 05:36:11.235232

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: agm003692004).

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 agm003692004
data_agm003692004
_cell_length_a     8.76351
_cell_length_b     8.76351
_cell_length_c     8.76351
_cell_angle_alpha  92.02946
_cell_angle_beta   92.02946
_cell_angle_gamma  92.02946
_cell_volume       671.73296
_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 0.80148 0.57932 0.44860 1.00000
  Pr2 Pr 0.44860 0.80148 0.57932 1.00000
  Pr3 Pr 0.57932 0.44860 0.80148 1.00000
  Pr4 Pr 0.19852 0.42068 0.55140 1.00000
  Pr5 Pr 0.55140 0.19852 0.42068 1.00000
  Pr6 Pr 0.42068 0.55140 0.19852 1.00000
  Pr7 Pr 0.95535 0.08257 0.30929 1.00000
  Pr8 Pr 0.91743 0.69071 0.04465 1.00000
  Pr9 Pr 0.69071 0.04465 0.91743 1.00000
  Pr10 Pr 0.04465 0.91743 0.69071 1.00000
  Pr11 Pr 0.08257 0.30929 0.95535 1.00000
  Pr12 Pr 0.30929 0.95535 0.08257 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.63899 0.86340 0.26039 1.00000
  Pb2 Pb 0.73961 0.36101 0.13660 1.00000
  Pb3 Pb 0.13660 0.73961 0.36101 1.00000
  Pb4 Pb 0.36101 0.13660 0.73961 1.00000
  Pb5 Pb 0.26039 0.63899 0.86340 1.00000
  Pb6 Pb 0.86340 0.26039 0.63899 1.00000
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