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AgAuN

Alexandria ALEX

Alex-ID: agm005692855 · Space group: C2/m (#12)

Basic Information

Formula
AgAuN
Alex-ID
agm005692855
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.32
ų
Cell a
2.9718
Å
Cell b
2.9718
Å
Cell c
15.6170
Å
α angle
86.19
°
β angle
86.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAuN
Ag
2.00 · 33.3%
Au
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-27.7927
eV
Raw total energy
-27.7927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8188_spg12

Decomposition

AgAu N2

Computed at

2023-06-19 11:31:28.581167

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: agm005692855).

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 agm005692855
data_agm005692855
_cell_length_a     2.97185
_cell_length_b     2.97185
_cell_length_c     15.61696
_cell_angle_alpha  86.19441
_cell_angle_beta   86.19439
_cell_angle_gamma  89.99765
_cell_volume       137.31836
_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
  Ag1 Ag 0.31806 0.31806 0.80431 1.00000
  Ag2 Ag 0.68194 0.68194 0.19569 1.00000
  Au1 Au 0.77343 0.77343 0.93281 1.00000
  Au2 Au 0.22657 0.22657 0.06719 1.00000
  N1 N 0.98783 0.98783 0.53577 1.00000
  N2 N 0.01217 0.01217 0.46423 1.00000
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