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KNa2(CdAu)2

Alexandria ALEX

Alex-ID: agm024198229 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KNa2(CdAu)2
Alex-ID
agm024198229
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.72
ų
Cell a
9.8936
Å
Cell b
9.8936
Å
Cell c
9.8936
Å
α angle
28.49
°
β angle
28.49
°
γ angle
28.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2(CdAu)2
K
1.00 · 14.3%
Na
2.00 · 28.6%
Cd
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-13.8224
eV
Raw total energy
-13.8224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

KAu Na2Cd3Au Na2Au

Computed at

2025-04-18 15:39:32

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: agm024198229).

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 agm024198229
data_agm024198229
_cell_length_a     9.89357
_cell_length_b     9.89357
_cell_length_c     9.89357
_cell_angle_alpha  28.48738
_cell_angle_beta   28.48738
_cell_angle_gamma  28.48738
_cell_volume       194.71903
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.13733 0.13733 0.13733 1.00000
  Na2 Na 0.86267 0.86267 0.86267 1.00000
  Cd1 Cd 0.58127 0.58127 0.58127 1.00000
  Cd2 Cd 0.41873 0.41873 0.41873 1.00000
  Au1 Au 0.75359 0.75359 0.75359 1.00000
  Au2 Au 0.24641 0.24641 0.24641 1.00000
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