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Zn3(GaI4)2

Alexandria ALEX

Alex-ID: agm011933271 · Space group: C2/m (#12)

Basic Information

Formula
Zn3(GaI4)2
Alex-ID
agm011933271
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
537.33
ų
Cell a
8.9758
Å
Cell b
8.9758
Å
Cell c
7.4090
Å
α angle
77.03
°
β angle
77.03
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(GaI4)2
Zn
3.00 · 23.1%
Ga
2.00 · 15.4%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4392
eV/atom
Corrected total energy
-28.0037
eV
Raw total energy
-28.0037
eV

Electronic Structure

Indirect band gap
2.4947
eV
Direct band gap
2.7178
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Ga2I3 Ga ZnI2

Computed at

2024-07-14 14:47:25.536379

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: agm011933271).

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 agm011933271
data_agm011933271
_cell_length_a     8.97580
_cell_length_b     8.97580
_cell_length_c     7.40900
_cell_angle_alpha  77.03182
_cell_angle_beta   77.03182
_cell_angle_gamma  69.34233
_cell_volume       537.33335
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.67048 0.32952 0.50000 1.00000
  Zn3 Zn 0.32952 0.67048 0.50000 1.00000
  Ga1 Ga 0.28187 0.28187 0.98672 1.00000
  Ga2 Ga 0.71813 0.71813 0.01328 1.00000
  I1 I 0.60372 0.60372 0.63947 1.00000
  I2 I 0.39628 0.39628 0.36053 1.00000
  I3 I 0.14510 0.14510 0.72720 1.00000
  I4 I 0.85490 0.85490 0.27280 1.00000
  I5 I 0.10517 0.67201 0.79336 1.00000
  I6 I 0.67201 0.10517 0.79336 1.00000
  I7 I 0.32799 0.89483 0.20664 1.00000
  I8 I 0.89483 0.32799 0.20664 1.00000
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