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Cs3NaAu3

Alexandria ALEX

Alex-ID: agm003545252 · Space group: C2/m (#12)

Basic Information

Formula
Cs3NaAu3
Alex-ID
agm003545252
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
635.07
ų
Cell a
8.8547
Å
Cell b
8.8547
Å
Cell c
8.6776
Å
α angle
91.64
°
β angle
91.64
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NaAu3
Cs
6.00 · 42.9%
Na
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-31.0294
eV
Raw total energy
-31.0294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0690
eV
DOS at Fermi level
5.5637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Cs5Au4 Na2Au CsAu

Computed at

2022-04-25 21:15:24.825455

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: agm003545252).

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 agm003545252
data_agm003545252
_cell_length_a     8.85474
_cell_length_b     8.85474
_cell_length_c     8.67764
_cell_angle_alpha  91.63655
_cell_angle_beta   91.63655
_cell_angle_gamma  110.83958
_cell_volume       635.06654
_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 0.62846 0.62846 0.33950 1.00000
  Cs2 Cs 0.15290 0.84710 0.50000 1.00000
  Cs3 Cs 0.84710 0.15290 0.50000 1.00000
  Cs4 Cs 0.22769 0.77231 0.00000 1.00000
  Cs5 Cs 0.77231 0.22769 0.00000 1.00000
  Cs6 Cs 0.37154 0.37154 0.66050 1.00000
  Na1 Na 0.76499 0.76499 0.86332 1.00000
  Na2 Na 0.23501 0.23501 0.13668 1.00000
  Au1 Au 0.94031 0.94031 0.15339 1.00000
  Au2 Au 0.83670 0.51304 0.68891 1.00000
  Au3 Au 0.51304 0.83670 0.68891 1.00000
  Au4 Au 0.16330 0.48696 0.31109 1.00000
  Au5 Au 0.48696 0.16330 0.31109 1.00000
  Au6 Au 0.05969 0.05969 0.84661 1.00000
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