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Au(SN)2

Alexandria ALEX

Alex-ID: agm002102292 · Space group: Cm (#8)

Basic Information

Formula
Au(SN)2
Alex-ID
agm002102292
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
104.13
ų
Cell a
3.1562
Å
Cell b
5.4185
Å
Cell c
6.5018
Å
α angle
102.79
°
β angle
90.02
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(SN)2
Au
1.00 · 20.0%
S
2.00 · 40.0%
N
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4976
eV/atom
Formation energy
0.1843
eV/atom
Corrected total energy
-26.5157
eV
Raw total energy
-25.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_874_spg8

Decomposition

SN Au2S N2

Computed at

2021-11-11 21:19:27.861985

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: agm002102292).

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 agm002102292
data_agm002102292
_cell_length_a     3.15623
_cell_length_b     5.41850
_cell_length_c     6.50178
_cell_angle_alpha  102.79145
_cell_angle_beta   90.02194
_cell_angle_gamma  105.78793
_cell_volume       104.12544
_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
  Au1 Au 0.11278 0.99565 0.26897 1.00000
  S1 S 0.24851 0.28607 0.05513 1.00000
  S2 S 0.03695 0.83270 0.71191 1.00000
  N1 N 0.18804 0.15582 0.80382 1.00000
  N2 N 0.99929 0.75227 0.47341 1.00000
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