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Cs12Na5Au2

Alexandria ALEX

Alex-ID: agm005653098 · Space group: C2/m (#12)

Basic Information

Formula
Cs12Na5Au2
Alex-ID
agm005653098
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,479.07
ų
Cell a
12.2475
Å
Cell b
12.2474
Å
Cell c
10.4599
Å
α angle
76.32
°
β angle
76.32
°
γ angle
83.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Na5Au2
Cs
12.00 · 63.2%
Na
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-24.0610
eV
Raw total energy
-24.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_455_spg12

Decomposition

Na3Au Na2Au Cs

Computed at

2023-06-26 02:09:32.264370

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: agm005653098).

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 agm005653098
data_agm005653098
_cell_length_a     12.24755
_cell_length_b     12.24743
_cell_length_c     10.45990
_cell_angle_alpha  76.31764
_cell_angle_beta   76.31695
_cell_angle_gamma  83.87838
_cell_volume       1479.06936
_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 0.89815 0.89815 0.18391 1.00000
  Cs2 Cs 0.01967 0.68057 0.83513 1.00000
  Cs3 Cs 0.68057 0.01967 0.83513 1.00000
  Cs4 Cs 0.16494 0.61650 0.31882 1.00000
  Cs5 Cs 0.61650 0.16494 0.31882 1.00000
  Cs6 Cs 0.38282 0.38282 0.70283 1.00000
  Cs7 Cs 0.61718 0.61718 0.29717 1.00000
  Cs8 Cs 0.83506 0.38350 0.68118 1.00000
  Cs9 Cs 0.38350 0.83506 0.68118 1.00000
  Cs10 Cs 0.98033 0.31943 0.16487 1.00000
  Cs11 Cs 0.31943 0.98033 0.16487 1.00000
  Cs12 Cs 0.10185 0.10185 0.81609 1.00000
  Na1 Na 0.23261 0.23261 0.40920 1.00000
  Na2 Na 0.39670 0.39670 0.10150 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.60330 0.60330 0.89850 1.00000
  Na5 Na 0.76739 0.76739 0.59080 1.00000
  Au1 Au 0.82713 0.17287 0.00000 1.00000
  Au2 Au 0.17287 0.82713 1.00000 1.00000
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