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Au2SN

Alexandria ALEX

Alex-ID: agm002106567 · Space group: P1 (#1)

Basic Information

Formula
Au2SN
Alex-ID
agm002106567
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.47
ų
Cell a
3.6162
Å
Cell b
4.2871
Å
Cell c
5.1899
Å
α angle
97.41
°
β angle
109.44
°
γ angle
95.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2SN
Au
2.00 · 50.0%
S
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6222
eV/atom
Formation energy
0.4052
eV/atom
Corrected total energy
-17.0140
eV
Raw total energy
-16.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_505_spg2

Decomposition

Au2S N2

Computed at

2021-11-12 09:33:48.169480

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: agm002106567).

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 agm002106567
data_agm002106567
_cell_length_a     3.61620
_cell_length_b     4.28706
_cell_length_c     5.18992
_cell_angle_alpha  97.41405
_cell_angle_beta   109.44491
_cell_angle_gamma  95.15828
_cell_volume       74.47170
_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 0.08549 0.97016 0.47061 1.00000
  Au2 Au 0.71245 0.50323 0.68166 1.00000
  S1 S 0.46876 0.12921 0.94296 1.00000
  N1 N 0.78692 0.89350 0.04140 1.00000
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