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Na3AuO2

Alexandria ALEX

Alex-ID: agm002170002 · Space group: Ibam (#72)

Basic Information

Formula
Na3AuO2
Alex-ID
agm002170002
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
183.03
ų
Cell a
5.4571
Å
Cell b
6.1629
Å
Cell c
6.8236
Å
α angle
116.85
°
β angle
113.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AuO2
Na
6.00 · 50.0%
Au
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.3051
eV/atom
Corrected total energy
-49.9631
eV
Raw total energy
-47.1540
eV

Electronic Structure

Indirect band gap
1.3345
eV
Direct band gap
1.4606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Na3AuO2

Computed at

2018-06-14 16:57:09

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: agm002170002).

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 agm002170002
data_agm002170002
_cell_length_a     5.45715
_cell_length_b     6.16285
_cell_length_c     6.82359
_cell_angle_alpha  116.85303
_cell_angle_beta   113.57027
_cell_angle_gamma  90.00000
_cell_volume       183.02528
_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 0.76365 0.01365 0.52730 1.00000
  Na2 Na 0.49999 0.25000 0.00000 1.00000
  Na3 Na 0.76365 0.51365 0.52730 1.00000
  Na4 Na 0.23635 0.98635 0.47270 1.00000
  Na5 Na 0.50001 0.75000 0.00000 1.00000
  Na6 Na 0.23635 0.48635 0.47270 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13735 0.36449 0.72891 1.00000
  O2 O 0.40844 0.13551 0.27109 1.00000
  O3 O 0.86265 0.63551 0.27109 1.00000
  O4 O 0.59156 0.86449 0.72891 1.00000
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