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K3RbCd8

Alexandria ALEX

Alex-ID: agm003585403 · Space group: P3m1 (#156)

Basic Information

Formula
K3RbCd8
Alex-ID
agm003585403
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
373.34
ų
Cell a
6.3929
Å
Cell b
6.3929
Å
Cell c
10.5482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3RbCd8
K
3.00 · 25.0%
Rb
1.00 · 8.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.0825
eV/atom
Corrected total energy
-12.6523
eV
Raw total energy
-12.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
3.3509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

Rb2Cd3 K3Cd16 KCd2

Computed at

2022-04-07 16:44:17.430700

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: agm003585403).

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 agm003585403
data_agm003585403
_cell_length_a     6.39290
_cell_length_b     6.39290
_cell_length_c     10.54825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       373.34150
_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 0.66667 0.33333 0.43859 1.00000
  K2 K 0.66667 0.33333 0.06129 1.00000
  K3 K 0.00000 0.00000 0.94125 1.00000
  Rb1 Rb 0.00000 0.00000 0.55918 1.00000
  Cd1 Cd 0.33333 0.66667 0.50011 1.00000
  Cd2 Cd 0.33333 0.66667 0.99802 1.00000
  Cd3 Cd 0.50181 0.00362 0.75328 1.00000
  Cd4 Cd 0.50181 0.49819 0.75328 1.00000
  Cd5 Cd 0.99638 0.49819 0.75328 1.00000
  Cd6 Cd 0.16611 0.33222 0.24726 1.00000
  Cd7 Cd 0.16611 0.83389 0.24726 1.00000
  Cd8 Cd 0.66778 0.83389 0.24726 1.00000
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