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CsZnBiI6

Alexandria ALEX

Alex-ID: agm005099617 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsZnBiI6
Alex-ID
agm005099617
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
456.95
ų
Cell a
7.7620
Å
Cell b
7.7620
Å
Cell c
8.7588
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnBiI6
Cs
1.00 · 11.1%
Zn
1.00 · 11.1%
Bi
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.6931
eV/atom
Corrected total energy
-21.5544
eV
Raw total energy
-21.5544
eV

Electronic Structure

Indirect band gap
2.6583
eV
Direct band gap
2.6959
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

ZnI2 Cs3Bi2I9 BiI3

Computed at

2022-12-18 22:50:16.722665

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: agm005099617).

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 agm005099617
data_agm005099617
_cell_length_a     7.76202
_cell_length_b     7.76204
_cell_length_c     8.75882
_cell_angle_alpha  90.00564
_cell_angle_beta   89.99433
_cell_angle_gamma  59.98710
_cell_volume       456.95220
_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
  Cs1 Cs 0.99997 0.99998 0.99999 1.00000
  Zn1 Zn 0.33334 0.33341 0.49999 1.00000
  Bi1 Bi 0.66660 0.66663 0.49999 1.00000
  I1 I 0.02197 0.35816 0.30421 1.00000
  I2 I 0.35813 0.02200 0.69577 1.00000
  I3 I 0.61983 0.35823 0.69574 1.00000
  I4 I 0.02181 0.61994 0.69567 1.00000
  I5 I 0.35820 0.61986 0.30424 1.00000
  I6 I 0.61990 0.02185 0.30431 1.00000
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