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Zn2PbBr6

Alexandria ALEX

Alex-ID: agm005658754 · Space group: C2/m (#12)

Basic Information

Formula
Zn2PbBr6
Alex-ID
agm005658754
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.09
ų
Cell a
4.0915
Å
Cell b
7.2398
Å
Cell c
11.3904
Å
α angle
76.26
°
β angle
79.65
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2PbBr6
Zn
2.00 · 22.2%
Pb
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.8499
eV/atom
Corrected total energy
-23.9510
eV
Raw total energy
-23.9510
eV

Electronic Structure

Indirect band gap
2.8336
eV
Direct band gap
3.0647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1188_spg12

Decomposition

PbBr2 ZnBr2

Computed at

2023-07-10 16:17:04.771469

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: agm005658754).

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 agm005658754
data_agm005658754
_cell_length_a     4.09150
_cell_length_b     7.23977
_cell_length_c     11.39036
_cell_angle_alpha  76.25967
_cell_angle_beta   79.65333
_cell_angle_gamma  73.58628
_cell_volume       312.08832
_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 0.16645 0.88526 0.78184 1.00000
  Zn2 Zn 0.83355 0.11474 0.21816 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.68363 0.74362 0.88911 1.00000
  Br2 Br 0.31637 0.25638 0.11089 1.00000
  Br3 Br 0.99419 0.76334 0.24827 1.00000
  Br4 Br 0.32224 0.77496 0.58057 1.00000
  Br5 Br 0.00581 0.23666 0.75173 1.00000
  Br6 Br 0.67776 0.22504 0.41943 1.00000
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