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H3AuS2

Alexandria ALEX

Alex-ID: agm072012598 · Space group: Cm (#8)

Basic Information

Formula
H3AuS2
Alex-ID
agm072012598
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.39
ų
Cell a
4.7290
Å
Cell b
5.1534
Å
Cell c
5.1564
Å
α angle
102.08
°
β angle
96.94
°
γ angle
83.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3AuS2
H
3.00 · 50.0%
Au
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-23.6161
eV
Raw total energy
-22.2891
eV

Electronic Structure

Indirect band gap
3.1604
eV
Direct band gap
3.5710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_553_spg6

Decomposition

HAuS H2S

Computed at

2025-04-13 22:11:13

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: agm072012598).

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 agm072012598
data_agm072012598
_cell_length_a     4.72902
_cell_length_b     5.15342
_cell_length_c     5.15643
_cell_angle_alpha  102.07527
_cell_angle_beta   96.93890
_cell_angle_gamma  83.05673
_cell_volume       121.39176
_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 0.54519 0.94954 0.21736 1.00000
  H2 H 0.49032 0.19156 0.65832 1.00000
  H3 H 0.49059 0.50878 0.97521 1.00000
  Au1 Au 0.98321 0.11225 0.05409 1.00000
  S1 S 0.31199 0.86793 0.29831 1.00000
  S2 S 0.67871 0.36995 0.79671 1.00000
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