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PAuS2

Alexandria ALEX

Alex-ID: agm002124246 · Space group: P1 (#1)

Basic Information

Formula
PAuS2
Alex-ID
agm002124246
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.13
ų
Cell a
4.5943
Å
Cell b
4.9864
Å
Cell c
5.2317
Å
α angle
62.93
°
β angle
70.37
°
γ angle
76.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PAuS2
P
1.00 · 25.0%
Au
1.00 · 25.0%
S
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-17.9913
eV
Raw total energy
-16.6644
eV

Electronic Structure

Indirect band gap
0.5667
eV
Direct band gap
0.8729
eV
DOS at Fermi level
-0.0575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1027_spg8

Decomposition

PAuS4 PAu

Computed at

2021-11-12 23:37:36.691454

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: agm002124246).

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 agm002124246
data_agm002124246
_cell_length_a     4.59428
_cell_length_b     4.98645
_cell_length_c     5.23173
_cell_angle_alpha  62.93341
_cell_angle_beta   70.36692
_cell_angle_gamma  76.88247
_cell_volume       100.13030
_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 0.45025 0.96523 0.53989 1.00000
  Au1 Au 0.79720 0.41247 0.24015 1.00000
  S1 S 0.02436 0.19464 0.63809 1.00000
  S2 S 0.40789 0.71384 0.99386 1.00000
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