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K3NaCd2

Alexandria ALEX

Alex-ID: agm005674820 · Space group: C2/m (#12)

Basic Information

Formula
K3NaCd2
Alex-ID
agm005674820
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
581.71
ų
Cell a
4.8464
Å
Cell b
10.7702
Å
Cell c
12.2966
Å
α angle
69.75
°
β angle
78.63
°
γ angle
77.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NaCd2
K
6.00 · 50.0%
Na
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.0314
eV/atom
Corrected total energy
-13.3223
eV
Raw total energy
-13.3223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
6.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2302_spg12

Decomposition

NaCd2 K

Computed at

2023-08-23 00:04:37.671652

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: agm005674820).

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 agm005674820
data_agm005674820
_cell_length_a     4.84643
_cell_length_b     10.77021
_cell_length_c     12.29665
_cell_angle_alpha  69.74541
_cell_angle_beta   78.63474
_cell_angle_gamma  76.99758
_cell_volume       581.71293
_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 0.14190 0.93811 0.77808 1.00000
  K2 K 0.85810 0.06189 0.22192 1.00000
  K3 K 0.42224 0.26195 0.89356 1.00000
  K4 K 0.57776 0.73805 0.10644 1.00000
  K5 K 0.59318 0.29381 0.51983 1.00000
  K6 K 0.40682 0.70619 0.48017 1.00000
  Na1 Na 0.80605 0.62424 0.76365 1.00000
  Na2 Na 0.19395 0.37576 0.23635 1.00000
  Cd1 Cd 0.22926 0.58198 0.95950 1.00000
  Cd2 Cd 0.77074 0.41802 0.04050 1.00000
  Cd3 Cd 0.76140 0.92558 0.55162 1.00000
  Cd4 Cd 0.23860 0.07442 0.44838 1.00000
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