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Na3Au(NO3)4

Alexandria ALEX

Alex-ID: agm045478615 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na3Au(NO3)4
Alex-ID
agm045478615
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
283.58
ų
Cell a
6.6893
Å
Cell b
6.6893
Å
Cell c
6.8755
Å
α angle
77.35
°
β angle
102.65
°
γ angle
79.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Au(NO3)4
Na
3.00 · 15.0%
Au
1.00 · 5.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-1.1924
eV/atom
Corrected total energy
-122.3907
eV
Raw total energy
-113.9632
eV

Electronic Structure

Indirect band gap
2.1457
eV
Direct band gap
2.2846
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_124_spg1

Decomposition

Na2Au(NO3)4 NaNO3 Au

Computed at

2025-01-18 15:37:41

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: agm045478615).

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 agm045478615
data_agm045478615
_cell_length_a     6.68925
_cell_length_b     6.68925
_cell_length_c     6.87549
_cell_angle_alpha  77.35140
_cell_angle_beta   102.64860
_cell_angle_gamma  79.02604
_cell_volume       283.57543
_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
  Na1 Na 0.47092 0.99520 0.53165 1.00000
  Na2 Na 0.99520 0.47092 0.46835 1.00000
  Na3 Na 0.51186 0.51186 0.00000 1.00000
  Au1 Au 0.91113 0.91113 0.00000 1.00000
  N1 N 0.02341 0.49627 0.95617 1.00000
  N2 N 0.49627 0.02341 0.04383 1.00000
  N3 N 0.98406 0.98406 0.50000 1.00000
  N4 N 0.51023 0.51023 0.50000 1.00000
  O1 O 0.38797 0.38797 0.50000 1.00000
  O2 O 0.46923 0.90120 0.93234 1.00000
  O3 O 0.90120 0.46923 0.06766 1.00000
  O4 O 0.10770 0.10770 0.50000 1.00000
  O5 O 0.03951 0.80911 0.46090 1.00000
  O6 O 0.38071 0.06920 0.15382 1.00000
  O7 O 0.11653 0.65681 0.95618 1.00000
  O8 O 0.80911 0.03951 0.53910 1.00000
  O9 O 0.65681 0.11653 0.04382 1.00000
  O10 O 0.06920 0.38071 0.84618 1.00000
  O11 O 0.54315 0.60207 0.64325 1.00000
  O12 O 0.60207 0.54315 0.35675 1.00000
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