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K2RbCd6

Alexandria ALEX

Alex-ID: agm005603436 · Space group: Immm (#71)

Basic Information

Formula
K2RbCd6
Alex-ID
agm005603436
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.42
ų
Cell a
3.4281
Å
Cell b
9.8104
Å
Cell c
9.8104
Å
α angle
69.21
°
β angle
79.94
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCd6
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-8.5938
eV
Raw total energy
-8.5938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_727_spg71

Decomposition

Rb2Cd3 K3Cd16 KCd2

Computed at

2023-07-08 06:25:35.691275

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: agm005603436).

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 agm005603436
data_agm005603436
_cell_length_a     3.42813
_cell_length_b     9.81043
_cell_length_c     9.81043
_cell_angle_alpha  69.20676
_cell_angle_beta   79.93845
_cell_angle_gamma  79.93846
_cell_volume       301.42096
_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 0.84528 0.65476 0.65476 1.00000
  K2 K 0.15472 0.34524 0.34524 1.00000
  Rb1 Rb 0.00000 1.00000 1.00000 1.00000
  Cd1 Cd 0.67280 0.03210 0.62230 1.00000
  Cd2 Cd 0.32720 0.96791 0.37769 1.00000
  Cd3 Cd 0.32720 0.37769 0.96791 1.00000
  Cd4 Cd 0.50000 0.68730 0.31270 1.00000
  Cd5 Cd 0.50000 0.31270 0.68730 1.00000
  Cd6 Cd 0.67280 0.62230 0.03210 1.00000
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