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Zn2GaI6

Alexandria ALEX

Alex-ID: agm003500513 · Space group: C2/c (#15)

Basic Information

Formula
Zn2GaI6
Alex-ID
agm003500513
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
818.01
ų
Cell a
7.2750
Å
Cell b
10.9928
Å
Cell c
10.9928
Å
α angle
91.01
°
β angle
75.14
°
γ angle
75.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaI6
Zn
4.00 · 22.2%
Ga
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.4658
eV/atom
Corrected total energy
-38.1580
eV
Raw total energy
-38.1580
eV

Electronic Structure

Indirect band gap
0.0032
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.8635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

GaI2 ZnI2

Computed at

2022-03-12 13:21:17.021415

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: agm003500513).

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 agm003500513
data_agm003500513
_cell_length_a     7.27505
_cell_length_b     10.99284
_cell_length_c     10.99284
_cell_angle_alpha  91.00909
_cell_angle_beta   75.13659
_cell_angle_gamma  75.13659
_cell_volume       818.00789
_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 0.15029 0.63951 0.79203 1.00000
  Zn2 Zn 0.34971 0.20797 0.36049 1.00000
  Zn3 Zn 0.84971 0.36049 0.20797 1.00000
  Zn4 Zn 0.65029 0.79203 0.63951 1.00000
  Ga1 Ga 0.25000 0.20351 0.79649 1.00000
  Ga2 Ga 0.75000 0.79649 0.20351 1.00000
  I1 I 0.33135 0.74685 0.59811 1.00000
  I2 I 0.16865 0.40189 0.25315 1.00000
  I3 I 0.66865 0.25315 0.40189 1.00000
  I4 I 0.83135 0.59811 0.74685 1.00000
  I5 I 0.88512 0.81862 0.41807 1.00000
  I6 I 0.61488 0.58193 0.18138 1.00000
  I7 I 0.11488 0.18138 0.58193 1.00000
  I8 I 0.38512 0.41807 0.81862 1.00000
  I9 I 0.09554 0.78029 0.00245 1.00000
  I10 I 0.40446 0.99755 0.21971 1.00000
  I11 I 0.90446 0.21971 0.99755 1.00000
  I12 I 0.59554 0.00245 0.78029 1.00000
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