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K2AcGaS4

Alexandria ALEX

Alex-ID: agm004870169 · Space group: C2/c (#15)

Basic Information

Formula
K2AcGaS4
Alex-ID
agm004870169
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
457.40
ų
Cell a
8.4857
Å
Cell b
8.4857
Å
Cell c
8.8688
Å
α angle
119.28
°
β angle
119.28
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AcGaS4
K
4.00 · 25.0%
Ac
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
-1.5597
eV/atom
Corrected total energy
-76.6585
eV
Raw total energy
-71.3508
eV

Electronic Structure

Indirect band gap
1.1169
eV
Direct band gap
1.1169
eV
DOS at Fermi level
-0.0076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KGaS2 KAcS2

Computed at

2023-01-30 18:47:22.721055

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: agm004870169).

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 agm004870169
data_agm004870169
_cell_length_a     8.48569
_cell_length_b     8.48569
_cell_length_c     8.86876
_cell_angle_alpha  119.27705
_cell_angle_beta   119.27714
_cell_angle_gamma  91.00468
_cell_volume       457.39865
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  S1 S 0.21787 0.73931 0.96839 1.00000
  S2 S 0.76068 0.28214 0.53161 1.00000
  S3 S 0.23931 0.71785 0.46839 1.00000
  S4 S 0.78215 0.26069 0.03161 1.00000
  S5 S 0.82426 0.82058 0.01932 1.00000
  S6 S 0.67942 0.67574 0.48068 1.00000
  S7 S 0.32058 0.32427 0.51932 1.00000
  S8 S 0.17573 0.17942 0.98068 1.00000
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