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Na(ZnAu2)4

Alexandria ALEX

Alex-ID: agm003671041 · Space group: R-3m (#166)

Basic Information

Formula
Na(ZnAu2)4
Alex-ID
agm003671041
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.72
ų
Cell a
7.3758
Å
Cell b
7.3758
Å
Cell c
7.3758
Å
α angle
56.19
°
β angle
56.19
°
γ angle
56.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ZnAu2)4
Na
1.00 · 7.7%
Zn
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-32.1601
eV
Raw total energy
-32.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_116_spg166

Decomposition

Zn2Au3 NaAu2

Computed at

2022-04-20 22:33:17.002755

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: agm003671041).

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 agm003671041
data_agm003671041
_cell_length_a     7.37576
_cell_length_b     7.37576
_cell_length_c     7.37576
_cell_angle_alpha  56.19174
_cell_angle_beta   56.19174
_cell_angle_gamma  56.19174
_cell_volume       258.71953
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.84546 0.25623 0.25623 1.00000
  Au2 Au 0.25623 0.25623 0.84546 1.00000
  Au3 Au 0.25623 0.84546 0.25623 1.00000
  Au4 Au 0.24953 0.24953 0.24953 1.00000
  Au5 Au 0.75047 0.75047 0.75047 1.00000
  Au6 Au 0.74377 0.74377 0.15454 1.00000
  Au7 Au 0.74377 0.15454 0.74377 1.00000
  Au8 Au 0.15454 0.74377 0.74377 1.00000
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