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Cs2NaAu3(CN)6

Alexandria ALEX

Alex-ID: agm003243264 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Cs2NaAu3(CN)6
Alex-ID
agm003243264
Elements
5
Sites
36
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
850.88
ų
Cell a
7.2996
Å
Cell b
7.2996
Å
Cell c
18.4389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaAu3(CN)6
Cs
4.00 · 11.1%
Na
2.00 · 5.6%
Au
6.00 · 16.7%
C
12.00 · 33.3%
N
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.2049
eV/atom
Corrected total energy
-239.2208
eV
Raw total energy
-239.2208
eV

Electronic Structure

Indirect band gap
2.5645
eV
Direct band gap
2.5645
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_0_spg194

Decomposition

Cs2CN2 CsN6 Na2CN2 C Au

Computed at

2021-12-27 14:50:59.638161

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: agm003243264).

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 agm003243264
data_agm003243264
_cell_length_a     7.29965
_cell_length_b     7.29965
_cell_length_c     18.43887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       850.88030
_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 0.66667 0.33333 0.44474 1.00000
  Cs2 Cs 0.33333 0.66667 0.55526 1.00000
  Cs3 Cs 0.66667 0.33333 0.05526 1.00000
  Cs4 Cs 0.33333 0.66667 0.94474 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.65238 0.82619 0.25000 1.00000
  Au2 Au 0.82619 0.17381 0.75000 1.00000
  Au3 Au 0.17381 0.82619 0.25000 1.00000
  Au4 Au 0.82619 0.65238 0.75000 1.00000
  Au5 Au 0.17381 0.34762 0.25000 1.00000
  Au6 Au 0.34762 0.17381 0.75000 1.00000
  C1 C 0.83052 0.66104 0.64208 1.00000
  C2 C 0.33896 0.16948 0.85792 1.00000
  C3 C 0.83052 0.16948 0.64208 1.00000
  C4 C 0.16948 0.83052 0.14208 1.00000
  C5 C 0.16948 0.33896 0.35792 1.00000
  C6 C 0.66104 0.83052 0.35792 1.00000
  C7 C 0.16948 0.33896 0.14208 1.00000
  C8 C 0.16948 0.83052 0.35792 1.00000
  C9 C 0.83052 0.16948 0.85792 1.00000
  C10 C 0.33896 0.16948 0.64208 1.00000
  C11 C 0.83052 0.66104 0.85792 1.00000
  C12 C 0.66104 0.83052 0.14208 1.00000
  N1 N 0.83660 0.67321 0.57855 1.00000
  N2 N 0.16340 0.32679 0.07855 1.00000
  N3 N 0.32679 0.16340 0.57855 1.00000
  N4 N 0.83660 0.16340 0.92145 1.00000
  N5 N 0.67321 0.83660 0.42145 1.00000
  N6 N 0.83660 0.16340 0.57855 1.00000
  N7 N 0.32679 0.16340 0.92145 1.00000
  N8 N 0.16340 0.83660 0.42145 1.00000
  N9 N 0.67321 0.83660 0.07855 1.00000
  N10 N 0.16340 0.32679 0.42145 1.00000
  N11 N 0.16340 0.83660 0.07855 1.00000
  N12 N 0.83660 0.67321 0.92145 1.00000
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