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Zn(I4Br3)2

Alexandria ALEX

Alex-ID: agm072346604 · Space group: P1 (#1)

Basic Information

Formula
Zn(I4Br3)2
Alex-ID
agm072346604
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
838.72
ų
Cell a
8.2883
Å
Cell b
9.2472
Å
Cell c
11.2138
Å
α angle
80.25
°
β angle
93.50
°
γ angle
83.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(I4Br3)2
Zn
1.00 · 6.7%
I
8.00 · 53.3%
Br
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-25.8694
eV
Raw total energy
-25.8694
eV

Electronic Structure

Indirect band gap
1.3651
eV
Direct band gap
1.3681
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_893_spg1

Decomposition

I2Br ZnBr2

Computed at

2024-10-08 20:39:11.652714

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: agm072346604).

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 agm072346604
data_agm072346604
_cell_length_a     8.28831
_cell_length_b     9.24721
_cell_length_c     11.21377
_cell_angle_alpha  80.25461
_cell_angle_beta   93.49962
_cell_angle_gamma  83.46090
_cell_volume       838.71673
_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 0.81692 0.97528 0.97710 1.00000
  I1 I 0.58666 0.01433 0.12208 1.00000
  I2 I 0.69917 0.03727 0.74759 1.00000
  I3 I 0.60322 0.64318 0.73480 1.00000
  I4 I 0.11152 0.71273 0.81893 1.00000
  I5 I 0.27120 0.71224 0.59314 1.00000
  I6 I 0.57203 0.43734 0.34763 1.00000
  I7 I 0.98498 0.22788 0.21299 1.00000
  I8 I 0.92344 0.32417 0.44268 1.00000
  Br1 Br 0.58688 0.71961 0.23506 1.00000
  Br2 Br 0.03450 0.13450 0.99647 1.00000
  Br3 Br 0.21644 0.23077 0.54975 1.00000
  Br4 Br 0.64644 0.34494 0.74411 1.00000
  Br5 Br 0.94826 0.71599 0.02465 1.00000
  Br6 Br 0.99833 0.76977 0.45303 1.00000
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