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H3(AuS2)2

Alexandria ALEX

Alex-ID: agm005657963 · Space group: P-1 (#2)

Basic Information

Formula
H3(AuS2)2
Alex-ID
agm005657963
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.81
ų
Cell a
6.9001
Å
Cell b
9.3752
Å
Cell c
9.0036
Å
α angle
53.14
°
β angle
117.98
°
γ angle
111.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3(AuS2)2
H
6.00 · 33.3%
Au
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-0.2836
eV/atom
Corrected total energy
-70.6727
eV
Raw total energy
-65.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.8739
Total magnetisation
1.5918
μB

Additional Information

Prototype ID

A2B3C4_1034_spg2

Decomposition

H2S5 AuS H2S

Computed at

2023-06-30 21:12:57.228355

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: agm005657963).

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 agm005657963
data_agm005657963
_cell_length_a     6.90011
_cell_length_b     9.37520
_cell_length_c     9.00360
_cell_angle_alpha  53.14085
_cell_angle_beta   117.97685
_cell_angle_gamma  111.27759
_cell_volume       408.81340
_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
  H1 H 0.00061 0.29814 0.91005 1.00000
  H2 H 0.56655 0.00406 0.79254 1.00000
  H3 H 0.99938 0.70188 0.08997 1.00000
  H4 H 0.43345 0.99594 0.20747 1.00000
  H5 H 0.56102 0.47872 0.35635 1.00000
  H6 H 0.43899 0.52127 0.64365 1.00000
  Au1 Au 0.71234 0.28952 0.26045 1.00000
  Au2 Au 0.89444 0.71390 0.73656 1.00000
  Au3 Au 0.28767 0.71049 0.73953 1.00000
  Au4 Au 0.10557 0.28609 0.26347 1.00000
  S1 S 0.42765 0.17323 0.06800 1.00000
  S2 S 0.96254 0.85495 0.90570 1.00000
  S3 S 0.57233 0.82676 0.93201 1.00000
  S4 S 0.03744 0.14506 0.09431 1.00000
  S5 S 0.05462 0.40729 0.40306 1.00000
  S6 S 0.49641 0.69489 0.59498 1.00000
  S7 S 0.94539 0.59272 0.59692 1.00000
  S8 S 0.50359 0.30510 0.40501 1.00000
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