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Cs3KRb11

Alexandria ALEX

Alex-ID: agm011643085 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3KRb11
Alex-ID
agm011643085
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
1,462.00
ų
Cell a
9.9878
Å
Cell b
9.9878
Å
Cell c
16.9232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KRb11
Cs
3.00 · 20.0%
K
1.00 · 6.7%
Rb
11.00 · 73.3%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-13.7697
eV
Raw total energy
-13.7697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C11_38_spg164

Decomposition

Cs6K7 Cs Rb

Computed at

2024-05-11 19:52:46.529374

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: agm011643085).

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 agm011643085
data_agm011643085
_cell_length_a     9.98776
_cell_length_b     9.98776
_cell_length_c     16.92318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1462.00429
_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
  Cs1 Cs 0.33333 0.66667 0.26234 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.66667 0.33333 0.73766 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.33333 0.66667 0.99130 1.00000
  Rb2 Rb 0.66667 0.33333 0.00870 1.00000
  Rb3 Rb 0.83398 0.16602 0.24071 1.00000
  Rb4 Rb 0.83398 0.66796 0.24071 1.00000
  Rb5 Rb 0.33204 0.16602 0.24071 1.00000
  Rb6 Rb 0.66796 0.83398 0.75929 1.00000
  Rb7 Rb 0.16602 0.33204 0.75929 1.00000
  Rb8 Rb 0.16602 0.83398 0.75929 1.00000
  Rb9 Rb 0.50000 0.00000 0.50000 1.00000
  Rb10 Rb 0.00000 0.50000 0.50000 1.00000
  Rb11 Rb 0.50000 0.50000 0.50000 1.00000
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