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KRb5Cd2O

Alexandria ALEX

Alex-ID: agm005167595 · Space group: I4mm (#107)

Basic Information

Formula
KRb5Cd2O
Alex-ID
agm005167595
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
434.38
ų
Cell a
8.4757
Å
Cell b
8.4757
Å
Cell c
8.4757
Å
α angle
91.05
°
β angle
119.40
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb5Cd2O
K
1.00 · 11.1%
Rb
5.00 · 55.6%
Cd
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.3970
eV/atom
Corrected total energy
-16.3181
eV
Raw total energy
-15.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8556
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Rb9O2 KCd2 Rb

Computed at

2023-01-17 17:40:32.968802

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: agm005167595).

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 agm005167595
data_agm005167595
_cell_length_a     8.47566
_cell_length_b     8.47566
_cell_length_c     8.47566
_cell_angle_alpha  91.04941
_cell_angle_beta   119.39599
_cell_angle_gamma  119.39599
_cell_volume       434.38431
_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 0.00000 0.77740 0.77740 1.00000
  Rb1 Rb 0.45736 0.22787 0.22787 1.00000
  Rb2 Rb 0.54264 0.77052 0.77052 1.00000
  Rb3 Rb 0.00000 0.77052 0.22787 1.00000
  Rb4 Rb 0.00000 0.22787 0.77052 1.00000
  Rb5 Rb 1.00000 0.22861 0.22861 1.00000
  Cd1 Cd 0.50000 0.24988 0.74988 1.00000
  Cd2 Cd 0.50000 0.74988 0.24988 1.00000
  O1 O 1.00000 0.99749 0.99749 1.00000
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