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Na4AuO

Alexandria ALEX

Alex-ID: agm003750367 · Space group: P4/mmm (#123)

Basic Information

Formula
Na4AuO
Alex-ID
agm003750367
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.18
ų
Cell a
4.2636
Å
Cell b
4.2634
Å
Cell c
6.9968
Å
α angle
89.96
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4AuO
Na
4.00 · 66.7%
Au
1.00 · 16.7%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.7009
eV/atom
Corrected total energy
-17.7169
eV
Raw total energy
-17.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

Na2Au Na2O

Computed at

2022-04-18 19:54:33.195120

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: agm003750367).

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 agm003750367
data_agm003750367
_cell_length_a     4.26356
_cell_length_b     4.26343
_cell_length_c     6.99677
_cell_angle_alpha  89.96242
_cell_angle_beta   89.98264
_cell_angle_gamma  89.99926
_cell_volume       127.18302
_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 0.50105 0.99684 0.30113 1.00000
  Na2 Na 0.50154 0.99773 0.69511 1.00000
  Na3 Na 0.00149 0.49786 0.69512 1.00000
  Na4 Na 0.00111 0.49671 0.30115 1.00000
  Au1 Au 0.50132 0.49726 0.99814 1.00000
  O1 O 0.00128 0.99733 0.49819 1.00000
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