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KRbCd

Alexandria ALEX

Alex-ID: agm077635254 · Space group: P2_1/m (#11)

Basic Information

Formula
KRbCd
Alex-ID
agm077635254
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
342.64
ų
Cell a
7.1144
Å
Cell b
5.0234
Å
Cell c
9.7577
Å
α angle
90.00
°
β angle
100.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbCd
K
2.00 · 33.3%
Rb
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-6.2303
eV
Raw total energy
-6.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
3.7382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_431_spg11

Decomposition

K2Cd3 K Rb

Computed at

2025-04-15 18:26:37

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: agm077635254).

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 agm077635254
data_agm077635254
_cell_length_a     7.11440
_cell_length_b     5.02341
_cell_length_c     9.75766
_cell_angle_alpha  90.00000
_cell_angle_beta   100.71524
_cell_angle_gamma  90.00000
_cell_volume       342.64397
_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 0.65146 0.25000 0.16226 1.00000
  K2 K 0.34854 0.75000 0.83774 1.00000
  Rb1 Rb 0.79533 0.25000 0.65703 1.00000
  Rb2 Rb 0.20467 0.75000 0.34297 1.00000
  Cd1 Cd 0.11030 0.25000 0.03279 1.00000
  Cd2 Cd 0.88970 0.75000 0.96721 1.00000
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