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KAs2PbAuS5

Alexandria ALEX

Alex-ID: agm010889907 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KAs2PbAuS5
Alex-ID
agm010889907
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
551.51
ų
Cell a
8.3803
Å
Cell b
8.2699
Å
Cell c
9.4488
Å
α angle
74.96
°
β angle
69.20
°
γ angle
65.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs2PbAuS5
K
2.00 · 10.0%
As
4.00 · 20.0%
Pb
2.00 · 10.0%
Au
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.7537
eV/atom
Corrected total energy
-91.1221
eV
Raw total energy
-84.4875
eV

Electronic Structure

Indirect band gap
1.7964
eV
Direct band gap
1.8965
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_12_spg2

Decomposition

KAs3PbS6 PbS KAu3S2

Computed at

2024-03-08 07:58:13.910636

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: agm010889907).

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 agm010889907
data_agm010889907
_cell_length_a     8.38033
_cell_length_b     8.26987
_cell_length_c     9.44879
_cell_angle_alpha  74.96480
_cell_angle_beta   69.20105
_cell_angle_gamma  65.32998
_cell_volume       551.50511
_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 0.06809 0.32089 0.19631 1.00000
  K2 K 0.93191 0.67911 0.80369 1.00000
  As1 As 0.05166 0.09050 0.66898 1.00000
  As2 As 0.62158 0.45743 0.79953 1.00000
  As3 As 0.37842 0.54257 0.20047 1.00000
  As4 As 0.94834 0.90950 0.33102 1.00000
  Pb1 Pb 0.47217 0.23471 0.59892 1.00000
  Pb2 Pb 0.52783 0.76529 0.40108 1.00000
  Au1 Au 0.72412 0.01929 0.04974 1.00000
  Au2 Au 0.27588 0.98071 0.95026 1.00000
  S1 S 0.50508 0.24125 0.94127 1.00000
  S2 S 0.27384 0.12488 0.45483 1.00000
  S3 S 0.08019 0.23073 0.83392 1.00000
  S4 S 0.81854 0.31815 0.57903 1.00000
  S5 S 0.38291 0.61200 0.70356 1.00000
  S6 S 0.61709 0.38800 0.29644 1.00000
  S7 S 0.18146 0.68185 0.42097 1.00000
  S8 S 0.91981 0.76927 0.16608 1.00000
  S9 S 0.72616 0.87512 0.54517 1.00000
  S10 S 0.49492 0.75875 0.05873 1.00000
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