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Na2Li2AuO4

Alexandria ALEX

Alex-ID: agm004557656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Li2AuO4
Alex-ID
agm004557656
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.88
ų
Cell a
3.3741
Å
Cell b
6.0269
Å
Cell c
5.9912
Å
α angle
115.14
°
β angle
90.00
°
γ angle
106.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li2AuO4
Na
2.00 · 22.2%
Li
2.00 · 22.2%
Au
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-1.3933
eV/atom
Corrected total energy
-42.1159
eV
Raw total energy
-39.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Li5AuO4 Li3AuO3 Na3O4 Na3AuO3

Computed at

2022-06-19 15:53:25.040974

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: agm004557656).

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 agm004557656
data_agm004557656
_cell_length_a     3.37405
_cell_length_b     6.02687
_cell_length_c     5.99122
_cell_angle_alpha  115.14490
_cell_angle_beta   90.00000
_cell_angle_gamma  106.25530
_cell_volume       104.88108
_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 0.85261 0.70523 0.46349 1.00000
  Na2 Na 0.14739 0.29477 0.53651 1.00000
  Li1 Li 0.32387 0.64774 0.01494 1.00000
  Li2 Li 0.67613 0.35226 0.98506 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79876 0.59752 0.83430 1.00000
  O2 O 0.20124 0.40248 0.16570 1.00000
  O3 O 0.50207 0.00413 0.24010 1.00000
  O4 O 0.49793 0.99587 0.75990 1.00000
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