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K3Rb3Cd2

Alexandria ALEX

Alex-ID: agm009014455 · Space group: Cmcm (#63)

Basic Information

Formula
K3Rb3Cd2
Alex-ID
agm009014455
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
963.12
ų
Cell a
7.8278
Å
Cell b
7.8278
Å
Cell c
23.5290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb3Cd2
K
6.00 · 37.5%
Rb
6.00 · 37.5%
Cd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-15.8386
eV
Raw total energy
-15.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

K2Cd3 K Rb

Computed at

2024-05-14 06:46:33.149199

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: agm009014455).

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 agm009014455
data_agm009014455
_cell_length_a     7.82777
_cell_length_b     7.82777
_cell_length_c     23.52897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.08425
_cell_volume       963.11711
_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 0.34453 0.65547 0.96591 1.00000
  K2 K 0.65547 0.34453 0.46591 1.00000
  K3 K 0.34453 0.65547 0.53409 1.00000
  K4 K 0.65547 0.34453 0.03409 1.00000
  K5 K 0.61695 0.38305 0.75000 1.00000
  K6 K 0.38305 0.61695 0.25000 1.00000
  Rb1 Rb 0.05251 0.94749 0.88907 1.00000
  Rb2 Rb 0.94749 0.05251 0.38907 1.00000
  Rb3 Rb 0.05251 0.94749 0.61093 1.00000
  Rb4 Rb 0.94749 0.05251 0.11093 1.00000
  Rb5 Rb 0.33184 0.66816 0.75000 1.00000
  Rb6 Rb 0.66816 0.33184 0.25000 1.00000
  Cd1 Cd 0.23828 0.76172 0.37696 1.00000
  Cd2 Cd 0.76172 0.23828 0.87696 1.00000
  Cd3 Cd 0.23828 0.76172 0.12304 1.00000
  Cd4 Cd 0.76172 0.23828 0.62304 1.00000
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