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Na3(Cd2Au)2

Alexandria ALEX

Alex-ID: agm005602723 · Space group: C2/m (#12)

Basic Information

Formula
Na3(Cd2Au)2
Alex-ID
agm005602723
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.88
ų
Cell a
4.9264
Å
Cell b
6.0283
Å
Cell c
8.2586
Å
α angle
75.16
°
β angle
89.80
°
γ angle
64.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Cd2Au)2
Na
3.00 · 33.3%
Cd
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-16.2364
eV
Raw total energy
-16.2364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1081_spg12

Decomposition

NaCdAu Na2Cd3Au

Computed at

2023-06-27 11:32:23.645354

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: agm005602723).

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 agm005602723
data_agm005602723
_cell_length_a     4.92644
_cell_length_b     6.02835
_cell_length_c     8.25858
_cell_angle_alpha  75.15568
_cell_angle_beta   89.79791
_cell_angle_gamma  64.76274
_cell_volume       212.87802
_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 0.53233 0.93406 0.31193 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.46767 0.06594 0.68807 1.00000
  Cd1 Cd 0.28955 0.42426 0.92937 1.00000
  Cd2 Cd 0.85098 0.29565 0.44538 1.00000
  Cd3 Cd 0.14902 0.70435 0.55462 1.00000
  Cd4 Cd 0.71045 0.57574 0.07063 1.00000
  Au1 Au 0.75600 0.49397 0.73205 1.00000
  Au2 Au 0.24400 0.50603 0.26795 1.00000
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