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K8Rb4Cd

Alexandria ALEX

Alex-ID: agm097993248 · Space group: C2 (#5)

Basic Information

Formula
K8Rb4Cd
Alex-ID
agm097993248
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
989.74
ų
Cell a
12.1277
Å
Cell b
12.1277
Å
Cell c
7.5536
Å
α angle
94.56
°
β angle
85.44
°
γ angle
116.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Rb4Cd
K
8.00 · 61.5%
Rb
4.00 · 30.8%
Cd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-13.1597
eV
Raw total energy
-13.1597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
8.9804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

K2Cd3 K Rb

Computed at

2025-06-16 07:55:05

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: agm097993248).

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 agm097993248
data_agm097993248
_cell_length_a     12.12774
_cell_length_b     12.12774
_cell_length_c     7.55357
_cell_angle_alpha  94.55863
_cell_angle_beta   85.44137
_cell_angle_gamma  116.52029
_cell_volume       989.74119
_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 0.08188 0.75813 0.14323 1.00000
  K2 K 0.13125 0.34671 0.05079 1.00000
  K3 K 0.73307 0.41038 0.12321 1.00000
  K4 K 0.71081 0.81386 0.26545 1.00000
  K5 K 0.34671 0.13125 0.94921 1.00000
  K6 K 0.41038 0.73307 0.87679 1.00000
  K7 K 0.81386 0.71081 0.73455 1.00000
  K8 K 0.75813 0.08188 0.85677 1.00000
  Rb1 Rb 0.07665 0.07665 0.50000 1.00000
  Rb2 Rb 0.01559 0.47779 0.58136 1.00000
  Rb3 Rb 0.43516 0.43516 0.50000 1.00000
  Rb4 Rb 0.47779 0.01559 0.41864 1.00000
  Cd1 Cd 0.00126 0.00126 0.00000 1.00000
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