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Pr4Pb2I3

Alexandria ALEX

Alex-ID: agm005694423 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4Pb2I3
Alex-ID
agm005694423
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
348.09
ų
Cell a
4.6125
Å
Cell b
4.6125
Å
Cell c
18.8925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pb2I3
Pr
4.00 · 44.4%
Pb
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.9431
eV/atom
Corrected total energy
-39.6908
eV
Raw total energy
-39.6908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pr2PbI2 Pr5Pb3 PrI2

Computed at

2023-07-03 11:36:23.140644

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: agm005694423).

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 agm005694423
data_agm005694423
_cell_length_a     4.61247
_cell_length_b     4.61247
_cell_length_c     18.89248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       348.08670
_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 0.33333 0.66667 0.88938 1.00000
  Pr2 Pr 0.00000 0.00000 0.29613 1.00000
  Pr3 Pr 0.00000 0.00000 0.70387 1.00000
  Pr4 Pr 0.66667 0.33333 0.11062 1.00000
  Pb1 Pb 0.66667 0.33333 0.79894 1.00000
  Pb2 Pb 0.33333 0.66667 0.20106 1.00000
  I1 I 0.66667 0.33333 0.39904 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33333 0.66667 0.60096 1.00000
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