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PrTl(PbI4)2

Alexandria ALEX

Alex-ID: agm004915212 · Space group: P2/m (#10)

Basic Information

Formula
PrTl(PbI4)2
Alex-ID
agm004915212
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
572.19
ų
Cell a
7.9110
Å
Cell b
7.4171
Å
Cell c
9.7523
Å
α angle
89.98
°
β angle
89.99
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(PbI4)2
Pr
1.00 · 8.3%
Tl
1.00 · 8.3%
Pb
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.8704
eV/atom
Corrected total energy
-37.4125
eV
Raw total energy
-37.4125
eV

Electronic Structure

Indirect band gap
2.1804
eV
Direct band gap
2.2173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

PrTl2I5 PrI3 PbI2

Computed at

2023-01-01 22:26:53.458917

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: agm004915212).

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 agm004915212
data_agm004915212
_cell_length_a     7.91100
_cell_length_b     7.41714
_cell_length_c     9.75229
_cell_angle_alpha  89.97511
_cell_angle_beta   89.99334
_cell_angle_gamma  89.31043
_cell_volume       572.19339
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50003 0.49995 0.74629 1.00000
  Pb2 Pb 0.49997 0.50005 0.25371 1.00000
  I1 I 0.15623 0.74963 0.22887 1.00000
  I2 I 0.66874 0.75687 0.99991 1.00000
  I3 I 0.84356 0.25016 0.22876 1.00000
  I4 I 0.84377 0.25037 0.77113 1.00000
  I5 I 0.33126 0.24313 0.00009 1.00000
  I6 I 0.15644 0.74984 0.77124 1.00000
  I7 I 0.63889 0.73577 0.49991 1.00000
  I8 I 0.36111 0.26423 0.50009 1.00000
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