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K2Na5Cd12

Alexandria ALEX

Alex-ID: agm005677191 · Space group: R-3m (#166)

Basic Information

Formula
K2Na5Cd12
Alex-ID
agm005677191
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
521.36
ų
Cell a
8.1176
Å
Cell b
8.1176
Å
Cell c
8.1176
Å
α angle
82.22
°
β angle
82.22
°
γ angle
82.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na5Cd12
K
2.00 · 10.5%
Na
5.00 · 26.3%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-20.8861
eV
Raw total energy
-20.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

K2Cd3 NaCd2 K

Computed at

2023-06-26 00:13:52.551898

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: agm005677191).

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 agm005677191
data_agm005677191
_cell_length_a     8.11757
_cell_length_b     8.11757
_cell_length_c     8.11757
_cell_angle_alpha  82.22144
_cell_angle_beta   82.22143
_cell_angle_gamma  82.22144
_cell_volume       521.36403
_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 0.65638 0.65638 0.65638 1.00000
  K2 K 0.34362 0.34362 0.34362 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.90332 0.90332 0.90332 1.00000
  Na5 Na 0.09668 0.09668 0.09668 1.00000
  Cd1 Cd 0.29765 0.70235 1.00000 1.00000
  Cd2 Cd 0.70235 1.00000 0.29765 1.00000
  Cd3 Cd 0.00000 0.29765 0.70235 1.00000
  Cd4 Cd 0.70235 0.29765 0.00000 1.00000
  Cd5 Cd 0.29765 0.00000 0.70235 1.00000
  Cd6 Cd 1.00000 0.70235 0.29765 1.00000
  Cd7 Cd 0.36203 0.36203 0.84066 1.00000
  Cd8 Cd 0.36203 0.84066 0.36203 1.00000
  Cd9 Cd 0.84066 0.36203 0.36203 1.00000
  Cd10 Cd 0.63797 0.15934 0.63797 1.00000
  Cd11 Cd 0.63797 0.63797 0.15934 1.00000
  Cd12 Cd 0.15934 0.63797 0.63797 1.00000
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