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AuC4(N2O)2

Alexandria ALEX

Alex-ID: agm005258285 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
AuC4(N2O)2
Alex-ID
agm005258285
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
401.56
ų
Cell a
7.9006
Å
Cell b
6.6177
Å
Cell c
7.7108
Å
α angle
95.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuC4(N2O)2
Au
2.00 · 9.1%
C
8.00 · 36.4%
N
8.00 · 36.4%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
1.4057
eV/atom
Formation energy
0.9232
eV/atom
Corrected total energy
-143.4886
eV
Raw total energy
-140.6794
eV

Electronic Structure

Indirect band gap
1.7031
eV
Direct band gap
1.7239
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9843
μB

Additional Information

Prototype ID

AB2C4D4_63_spg14

Decomposition

CO2 Au N2 C

Computed at

2023-05-08 22:20:35.594686

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: agm005258285).

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 agm005258285
data_agm005258285
_cell_length_a     7.90064
_cell_length_b     6.61770
_cell_length_c     7.71079
_cell_angle_alpha  95.09811
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.55680
_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 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  C1 C 0.42143 0.88067 0.26477 1.00000
  C2 C 0.92143 0.11933 0.23523 1.00000
  C3 C 0.57857 0.11933 0.73523 1.00000
  C4 C 0.07857 0.88067 0.76477 1.00000
  C5 C 0.63422 0.74857 0.53510 1.00000
  C6 C 0.13422 0.25143 0.96490 1.00000
  C7 C 0.36578 0.25143 0.46490 1.00000
  C8 C 0.86578 0.74857 0.03510 1.00000
  N1 N 0.36775 0.82135 0.12829 1.00000
  N2 N 0.86775 0.17865 0.37171 1.00000
  N3 N 0.63225 0.17865 0.87171 1.00000
  N4 N 0.13225 0.82135 0.62829 1.00000
  N5 N 0.70868 0.60166 0.55983 1.00000
  N6 N 0.20868 0.39834 0.94017 1.00000
  N7 N 0.29132 0.39834 0.44017 1.00000
  N8 N 0.79132 0.60166 0.05983 1.00000
  O1 O 0.93523 0.41340 0.58171 1.00000
  O2 O 0.43523 0.58660 0.91829 1.00000
  O3 O 0.06477 0.58660 0.41829 1.00000
  O4 O 0.56477 0.41340 0.08171 1.00000
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