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KZn2GaS4

Alexandria ALEX

Alex-ID: agm004774464 · Space group: I-42m (#121)

Basic Information

Formula
KZn2GaS4
Alex-ID
agm004774464
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
185.73
ų
Cell a
6.1352
Å
Cell b
6.1352
Å
Cell c
6.5675
Å
α angle
117.79
°
β angle
117.79
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn2GaS4
K
1.00 · 12.5%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-1.1121
eV/atom
Corrected total energy
-32.0947
eV
Raw total energy
-29.4409
eV

Electronic Structure

Indirect band gap
1.5038
eV
Direct band gap
1.5038
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

KGaS2 ZnS

Computed at

2023-01-30 20:37:57.213995

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: agm004774464).

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 agm004774464
data_agm004774464
_cell_length_a     6.13520
_cell_length_b     6.13520
_cell_length_c     6.56754
_cell_angle_alpha  117.78780
_cell_angle_beta   117.78780
_cell_angle_gamma  90.10885
_cell_volume       185.73263
_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
  K1 K 0.00129 0.00129 0.00258 1.00000
  Zn1 Zn 0.74992 0.24992 0.49985 1.00000
  Zn2 Zn 0.24992 0.74992 0.49985 1.00000
  Ga1 Ga 0.49962 0.49962 0.99923 1.00000
  S1 S 0.56100 0.56100 0.70895 1.00000
  S2 S 0.43942 0.85116 0.29058 1.00000
  S3 S 0.85116 0.43942 0.29058 1.00000
  S4 S 0.14795 0.14795 0.70895 1.00000
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