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PAuS

Alexandria ALEX

Alex-ID: agm005256322 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
PAuS
Alex-ID
agm005256322
Elements
3
Sites
24
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
542.08
ų
Cell a
5.6557
Å
Cell b
5.6962
Å
Cell c
16.8265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PAuS
P
8.00 · 33.3%
Au
8.00 · 33.3%
S
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-108.9641
eV
Raw total energy
-103.6564
eV

Electronic Structure

Indirect band gap
0.5272
eV
Direct band gap
0.7237
eV
DOS at Fermi level
-0.2872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7363_spg61

Decomposition

PAuS4 PAu

Computed at

2023-05-10 04:38:40.529273

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: agm005256322).

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 agm005256322
data_agm005256322
_cell_length_a     5.65571
_cell_length_b     5.69622
_cell_length_c     16.82645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.08336
_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
  P1 P 0.10041 0.07253 0.17458 1.00000
  P2 P 0.60041 0.42747 0.82542 1.00000
  P3 P 0.89959 0.57253 0.32542 1.00000
  P4 P 0.39959 0.92747 0.67458 1.00000
  P5 P 0.89959 0.92747 0.82542 1.00000
  P6 P 0.39959 0.57253 0.17458 1.00000
  P7 P 0.10041 0.42747 0.67458 1.00000
  P8 P 0.60041 0.07253 0.32542 1.00000
  Au1 Au 0.99350 0.17907 0.36603 1.00000
  Au2 Au 0.99350 0.32093 0.86603 1.00000
  Au3 Au 0.50650 0.67907 0.36603 1.00000
  Au4 Au 0.00650 0.82093 0.63397 1.00000
  Au5 Au 0.49350 0.32093 0.63397 1.00000
  Au6 Au 0.50650 0.82093 0.86603 1.00000
  Au7 Au 0.00650 0.67907 0.13397 1.00000
  Au8 Au 0.49350 0.17907 0.13397 1.00000
  S1 S 0.59806 0.72151 0.59220 1.00000
  S2 S 0.90194 0.27849 0.09220 1.00000
  S3 S 0.40194 0.22151 0.90780 1.00000
  S4 S 0.09806 0.77849 0.40780 1.00000
  S5 S 0.09806 0.72151 0.90780 1.00000
  S6 S 0.59806 0.77849 0.09220 1.00000
  S7 S 0.90194 0.22151 0.59220 1.00000
  S8 S 0.40194 0.27849 0.40780 1.00000
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