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KBi2AuS4

Alexandria ALEX

Alex-ID: agm004779166 · Space group: Cmcm (#63)

Basic Information

Formula
KBi2AuS4
Alex-ID
agm004779166
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
433.29
ų
Cell a
4.2374
Å
Cell b
7.0421
Å
Cell c
15.2259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi2AuS4
K
2.00 · 12.5%
Bi
4.00 · 25.0%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-69.8797
eV
Raw total energy
-64.5720
eV

Electronic Structure

Indirect band gap
0.3870
eV
Direct band gap
0.3870
eV
DOS at Fermi level
0.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

K2Bi8S13 KBiS2 KAu3S2

Computed at

2023-01-30 19:59:18.219736

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: agm004779166).

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 agm004779166
data_agm004779166
_cell_length_a     4.23740
_cell_length_b     7.04211
_cell_length_c     15.22586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.50936
_cell_volume       433.29214
_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 0.13258 0.26517 0.75000 1.00000
  K2 K 0.86742 0.73483 0.25000 1.00000
  Bi1 Bi 0.36582 0.73165 0.55604 1.00000
  Bi2 Bi 0.63418 0.26835 0.05604 1.00000
  Bi3 Bi 0.63418 0.26835 0.44396 1.00000
  Bi4 Bi 0.36582 0.73165 0.94396 1.00000
  Au1 Au 0.87624 0.75248 0.75000 1.00000
  Au2 Au 0.12376 0.24752 0.25000 1.00000
  S1 S 0.26806 0.53611 0.10003 1.00000
  S2 S 0.73194 0.46389 0.60003 1.00000
  S3 S 0.73194 0.46389 0.89997 1.00000
  S4 S 0.26806 0.53611 0.39997 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.44255 0.88510 0.75000 1.00000
  S8 S 0.55745 0.11490 0.25000 1.00000
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