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ZnPbI4

Alexandria ALEX

Alex-ID: agm003750643 · Space group: P2_1/c (#14)

Basic Information

Formula
ZnPbI4
Alex-ID
agm003750643
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
507.45
ų
Cell a
4.3394
Å
Cell b
7.8283
Å
Cell c
14.9412
Å
α angle
91.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPbI4
Zn
2.00 · 16.7%
Pb
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.5221
eV/atom
Corrected total energy
-28.6389
eV
Raw total energy
-28.6389
eV

Electronic Structure

Indirect band gap
1.8677
eV
Direct band gap
2.0608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1289_spg14

Decomposition

PbI2 ZnI2

Computed at

2022-04-19 11:13:58.127254

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: agm003750643).

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 agm003750643
data_agm003750643
_cell_length_a     4.33943
_cell_length_b     7.82828
_cell_length_c     14.94116
_cell_angle_alpha  91.15837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.45106
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  I1 I 0.49944 0.20401 0.38182 1.00000
  I2 I 0.99944 0.29599 0.11818 1.00000
  I3 I 0.50056 0.79599 0.61818 1.00000
  I4 I 0.00056 0.70401 0.88182 1.00000
  I5 I 0.95988 0.63978 0.38885 1.00000
  I6 I 0.45988 0.86022 0.11115 1.00000
  I7 I 0.04012 0.36022 0.61115 1.00000
  I8 I 0.54012 0.13978 0.88885 1.00000
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