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Zn(GaS2)2

Alexandria ALEX

Alex-ID: agm005236893 · Space group: P6_3mc (#186)

Basic Information

Formula
Zn(GaS2)2
Alex-ID
agm005236893
Elements
3
Sites
14
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
295.37
ų
Cell a
3.7256
Å
Cell b
3.7256
Å
Cell c
24.5721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(GaS2)2
Zn
2.00 · 14.3%
Ga
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.9715
eV/atom
Corrected total energy
-61.2949
eV
Raw total energy
-55.9872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_10_spg186

Decomposition

Zn(GaS2)2

Computed at

2023-05-06 21:02:17.156478

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: agm005236893).

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 agm005236893
data_agm005236893
_cell_length_a     3.72560
_cell_length_b     3.72560
_cell_length_c     24.57215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.37006
_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 0.09303 1.00000
  Zn2 Zn 0.00000 0.00000 0.59303 1.00000
  Ga1 Ga 0.66667 0.33333 0.24760 1.00000
  Ga2 Ga 0.33333 0.66667 0.74760 1.00000
  Ga3 Ga 0.33333 0.66667 0.39864 1.00000
  Ga4 Ga 0.66667 0.33333 0.89864 1.00000
  S1 S 0.00000 0.00000 0.43753 1.00000
  S2 S 0.00000 0.00000 0.93753 1.00000
  S3 S 0.33333 0.66667 0.30643 1.00000
  S4 S 0.66667 0.33333 0.80643 1.00000
  S5 S 0.00000 0.00000 0.20036 1.00000
  S6 S 0.00000 0.00000 0.70036 1.00000
  S7 S 0.66667 0.33333 0.06591 1.00000
  S8 S 0.33333 0.66667 0.56591 1.00000
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