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Na5(CdAu)3

Alexandria ALEX

Alex-ID: agm005681897 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na5(CdAu)3
Alex-ID
agm005681897
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
271.79
ų
Cell a
3.0401
Å
Cell b
10.1603
Å
Cell c
10.1603
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(CdAu)3
Na
5.00 · 45.5%
Cd
3.00 · 27.3%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-20.5172
eV
Raw total energy
-20.5172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Na3(CdAu)2 Na2Cd3Au Na2Au

Computed at

2023-06-23 00:51:48.022266

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: agm005681897).

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 agm005681897
data_agm005681897
_cell_length_a     3.04006
_cell_length_b     10.16031
_cell_length_c     10.16031
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.78593
_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 0.66667 0.33333 1.00000
  Na2 Na 0.50000 0.33333 0.66667 1.00000
  Na3 Na 0.50000 0.34650 1.00000 1.00000
  Na4 Na 0.50000 0.65350 0.65350 1.00000
  Na5 Na 0.50000 0.00000 0.34650 1.00000
  Cd1 Cd 0.50000 0.83174 1.00000 1.00000
  Cd2 Cd 0.50000 0.16826 0.16826 1.00000
  Cd3 Cd 0.50000 0.00000 0.83174 1.00000
  Au1 Au 0.00000 0.59299 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.59299 1.00000
  Au3 Au 0.00000 0.40701 0.40701 1.00000
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