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K5Rb5Cd2

Alexandria ALEX

Alex-ID: agm005651137 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb5Cd2
Alex-ID
agm005651137
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
800.89
ų
Cell a
6.1875
Å
Cell b
12.7733
Å
Cell c
11.1159
Å
α angle
74.89
°
β angle
73.84
°
γ angle
75.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb5Cd2
K
5.00 · 41.7%
Rb
5.00 · 41.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-12.0304
eV
Raw total energy
-12.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.6822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

K2Cd3 K Rb

Computed at

2023-06-19 01:51:07.368897

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: agm005651137).

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 agm005651137
data_agm005651137
_cell_length_a     6.18746
_cell_length_b     12.77327
_cell_length_c     11.11588
_cell_angle_alpha  74.88568
_cell_angle_beta   73.84025
_cell_angle_gamma  75.98336
_cell_volume       800.88516
_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 0.94110 0.73118 0.38661 1.00000
  K2 K 0.26314 0.72362 0.75009 1.00000
  K3 K 0.73686 0.27638 0.24991 1.00000
  K4 K 0.05890 0.26882 0.61339 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.35573 0.35627 0.93228 1.00000
  Rb3 Rb 0.33438 0.00909 0.32215 1.00000
  Rb4 Rb 0.66562 0.99091 0.67785 1.00000
  Rb5 Rb 0.64427 0.64373 0.06772 1.00000
  Cd1 Cd 0.86189 0.54551 0.73072 1.00000
  Cd2 Cd 0.13811 0.45449 0.26928 1.00000
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