Navigation

HEAS Data Platform · Materials Science Database

NaAuCl6

Alexandria ALEX

Alex-ID: agm003767390 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NaAuCl6
Alex-ID
agm003767390
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
215.89
ų
Cell a
6.4624
Å
Cell b
6.4557
Å
Cell c
7.0491
Å
α angle
62.67
°
β angle
62.64
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAuCl6
Na
1.00 · 12.5%
Au
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.8917
eV/atom
Corrected total energy
-19.2534
eV
Raw total energy
-19.2534
eV

Electronic Structure

Indirect band gap
0.9913
eV
Direct band gap
0.9924
eV
DOS at Fermi level
-0.1279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

NaAuCl4 NaCl5 Au2Cl13

Computed at

2022-04-20 04:31:30.683584

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: agm003767390).

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 agm003767390
data_agm003767390
_cell_length_a     6.46241
_cell_length_b     6.45573
_cell_length_c     7.04910
_cell_angle_alpha  62.66852
_cell_angle_beta   62.63611
_cell_angle_gamma  59.99440
_cell_volume       215.89003
_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 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.02807 0.39729 0.77159 1.00000
  Cl2 Cl 0.80413 0.02797 0.77147 1.00000
  Cl3 Cl 0.60290 0.19635 0.22845 1.00000
  Cl4 Cl 0.19587 0.97203 0.22853 1.00000
  Cl5 Cl 0.97193 0.60271 0.22841 1.00000
  Cl6 Cl 0.39710 0.80365 0.77155 1.00000
Get direct link