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KBa2(AsS3)2

Alexandria ALEX

Alex-ID: agm004575962 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KBa2(AsS3)2
Alex-ID
agm004575962
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.22
ų
Cell a
6.8503
Å
Cell b
6.9657
Å
Cell c
8.6177
Å
α angle
112.00
°
β angle
90.00
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2(AsS3)2
K
1.00 · 9.1%
Ba
2.00 · 18.2%
As
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-1.2980
eV/atom
Corrected total energy
-53.2897
eV
Raw total energy
-49.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6552
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

KBaAsS4 Ba2As2S5 K3AsS3 BaS

Computed at

2022-06-25 00:51:16.101250

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: agm004575962).

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 agm004575962
data_agm004575962
_cell_length_a     6.85025
_cell_length_b     6.96574
_cell_length_c     8.61775
_cell_angle_alpha  112.00460
_cell_angle_beta   90.00000
_cell_angle_gamma  119.45306
_cell_volume       323.22429
_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 0.50000 1.00000
  Ba1 Ba 0.69138 0.38276 0.20940 1.00000
  Ba2 Ba 0.30862 0.61724 0.79060 1.00000
  As1 As 0.97456 0.94913 0.68464 1.00000
  As2 As 0.02544 0.05087 0.31536 1.00000
  S1 S 0.78120 0.56241 0.64387 1.00000
  S2 S 0.19631 0.86624 0.16772 1.00000
  S3 S 0.33007 0.13376 0.83228 1.00000
  S4 S 0.80369 0.13376 0.83228 1.00000
  S5 S 0.66993 0.86624 0.16772 1.00000
  S6 S 0.21880 0.43759 0.35613 1.00000
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