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Zn3(IBr2)2

Alexandria ALEX

Alex-ID: agm005652930 · Space group: P1 (#1)

Basic Information

Formula
Zn3(IBr2)2
Alex-ID
agm005652930
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
333.18
ų
Cell a
4.0317
Å
Cell b
5.6959
Å
Cell c
38.2528
Å
α angle
32.40
°
β angle
125.85
°
γ angle
134.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(IBr2)2
Zn
3.00 · 33.3%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.7665
eV/atom
Corrected total energy
-20.5254
eV
Raw total energy
-20.5254
eV

Electronic Structure

Indirect band gap
1.8197
eV
Direct band gap
1.9732
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1375_spg1

Decomposition

ZnI2 ZnBr2

Computed at

2023-07-01 02:55:57.057198

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: agm005652930).

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 agm005652930
data_agm005652930
_cell_length_a     4.03173
_cell_length_b     5.69591
_cell_length_c     38.25284
_cell_angle_alpha  32.40226
_cell_angle_beta   125.84507
_cell_angle_gamma  134.92172
_cell_volume       333.17942
_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 0.21063 0.74228 0.33057 1.00000
  Zn2 Zn 0.30402 0.51811 0.66957 1.00000
  Zn3 Zn 0.26325 0.12866 0.99991 1.00000
  I1 I 0.77953 0.10440 0.91740 1.00000
  I2 I 0.74624 0.65258 0.08231 1.00000
  Br1 Br 0.69705 0.83897 0.40042 1.00000
  Br2 Br 0.79000 0.61519 0.73941 1.00000
  Br3 Br 0.72427 0.14497 0.26070 1.00000
  Br4 Br 0.81835 0.92151 0.59971 1.00000
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