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K4Rb2CdSn2

Alexandria ALEX

Alex-ID: agm004565865 · Space group: C2/m (#12)

Basic Information

Formula
K4Rb2CdSn2
Alex-ID
agm004565865
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.12
ų
Cell a
6.4392
Å
Cell b
8.8274
Å
Cell c
8.8274
Å
α angle
59.10
°
β angle
78.51
°
γ angle
78.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb2CdSn2
K
4.00 · 44.4%
Rb
2.00 · 22.2%
Cd
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.0903
eV/atom
Corrected total energy
-16.0857
eV
Raw total energy
-16.0856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
5.9453
Total magnetisation
0.2215
μB

Additional Information

Prototype ID

AB2C2D4_173_spg12

Decomposition

K2CdSn K Rb KSn

Computed at

2022-06-19 14:57:56.536375

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: agm004565865).

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 agm004565865
data_agm004565865
_cell_length_a     6.43923
_cell_length_b     8.82741
_cell_length_c     8.82741
_cell_angle_alpha  59.10469
_cell_angle_beta   78.50746
_cell_angle_gamma  78.50746
_cell_volume       419.12329
_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 0.19230 0.64815 0.08869 1.00000
  K2 K 0.80770 0.91131 0.35185 1.00000
  K3 K 0.80770 0.35185 0.91131 1.00000
  K4 K 0.19230 0.08869 0.64815 1.00000
  Rb1 Rb 0.29824 0.64506 0.64506 1.00000
  Rb2 Rb 0.70176 0.35494 0.35494 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.27331 0.17935 0.17935 1.00000
  Sn2 Sn 0.72669 0.82065 0.82065 1.00000
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