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AuC4(N2O)2

Alexandria ALEX

Alex-ID: agm005254737 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
AuC4(N2O)2
Alex-ID
agm005254737
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
427.11
ų
Cell a
7.4594
Å
Cell b
7.4904
Å
Cell c
7.6443
Å
α angle
90.37
°
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
0.9926
eV/atom
Formation energy
0.5101
eV/atom
Corrected total energy
-152.5771
eV
Raw total energy
-149.7680
eV

Electronic Structure

Indirect band gap
0.9994
eV
Direct band gap
1.0176
eV
DOS at Fermi level
-0.1124
Total magnetisation
1.7862
μB

Additional Information

Prototype ID

AB2C4D4_32_spg14

Decomposition

CO2 Au N2 C

Computed at

2024-11-11 23:11:26

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: agm005254737).

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 agm005254737
data_agm005254737
_cell_length_a     7.45944
_cell_length_b     7.49036
_cell_length_c     7.64428
_cell_angle_alpha  90.37165
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.10691
_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 0.42152 0.12318 0.72179 1.00000
  C2 C 0.92152 0.87682 0.77821 1.00000
  C3 C 0.57848 0.87682 0.27821 1.00000
  C4 C 0.07848 0.12318 0.22179 1.00000
  C5 C 0.62719 0.22239 0.42219 1.00000
  C6 C 0.12719 0.77761 0.07781 1.00000
  C7 C 0.37281 0.77761 0.57781 1.00000
  C8 C 0.87281 0.22239 0.92219 1.00000
  N1 N 0.37032 0.18795 0.85207 1.00000
  N2 N 0.87032 0.81205 0.64793 1.00000
  N3 N 0.62968 0.81205 0.14793 1.00000
  N4 N 0.12968 0.18795 0.35207 1.00000
  N5 N 0.70060 0.34907 0.36959 1.00000
  N6 N 0.20060 0.65093 0.13041 1.00000
  N7 N 0.29940 0.65093 0.63041 1.00000
  N8 N 0.79940 0.34907 0.86959 1.00000
  O1 O 0.92478 0.52353 0.50841 1.00000
  O2 O 0.42478 0.47647 0.99159 1.00000
  O3 O 0.07522 0.47647 0.49159 1.00000
  O4 O 0.57522 0.52353 0.00841 1.00000
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