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Cs8Na6Au

Alexandria ALEX

Alex-ID: agm005998610 · Space group: R-3 (#148)

Basic Information

Formula
Cs8Na6Au
Alex-ID
agm005998610
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,164.89
ų
Cell a
10.8789
Å
Cell b
10.8789
Å
Cell c
10.8789
Å
α angle
74.23
°
β angle
74.23
°
γ angle
74.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Na6Au
Cs
8.00 · 53.3%
Na
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-17.8743
eV
Raw total energy
-17.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Na3Au Cs Na

Computed at

2023-08-31 08:32:09.858427

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: agm005998610).

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 agm005998610
data_agm005998610
_cell_length_a     10.87887
_cell_length_b     10.87887
_cell_length_c     10.87887
_cell_angle_alpha  74.23179
_cell_angle_beta   74.23179
_cell_angle_gamma  74.23180
_cell_volume       1164.89376
_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
  Cs1 Cs 0.14219 0.68461 0.90531 1.00000
  Cs2 Cs 0.09469 0.85781 0.31539 1.00000
  Cs3 Cs 0.31539 0.09469 0.85781 1.00000
  Cs4 Cs 0.67653 0.67653 0.67653 1.00000
  Cs5 Cs 0.32347 0.32347 0.32347 1.00000
  Cs6 Cs 0.68461 0.90531 0.14219 1.00000
  Cs7 Cs 0.90531 0.14219 0.68461 1.00000
  Cs8 Cs 0.85781 0.31539 0.09469 1.00000
  Na1 Na 0.07515 0.47575 0.65129 1.00000
  Na2 Na 0.34871 0.92485 0.52425 1.00000
  Na3 Na 0.52425 0.34871 0.92485 1.00000
  Na4 Na 0.47575 0.65129 0.07515 1.00000
  Na5 Na 0.65129 0.07515 0.47575 1.00000
  Na6 Na 0.92485 0.52425 0.34871 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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