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CsKRb14

Alexandria ALEX

Alex-ID: agm005753148 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsKRb14
Alex-ID
agm005753148
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,457.88
ų
Cell a
10.3207
Å
Cell b
10.3207
Å
Cell c
13.6868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKRb14
Cs
1.00 · 6.3%
K
1.00 · 6.3%
Rb
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-15.3973
eV
Raw total energy
-15.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Cs6K7 Cs Rb

Computed at

2023-07-18 19:24:43.020737

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: agm005753148).

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 agm005753148
data_agm005753148
_cell_length_a     10.32072
_cell_length_b     10.32072
_cell_length_c     13.68683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00347
_cell_volume       1457.88403
_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 0.87499 0.87499 0.50000 1.00000
  K1 K 0.37498 0.37498 0.50000 1.00000
  Rb1 Rb 0.87500 0.87500 0.00000 1.00000
  Rb2 Rb 0.37500 0.37500 0.00000 1.00000
  Rb3 Rb 0.87501 0.37501 0.50000 1.00000
  Rb4 Rb 0.87500 0.37500 0.00000 1.00000
  Rb5 Rb 0.37501 0.87501 0.50000 1.00000
  Rb6 Rb 0.37500 0.87500 0.00000 1.00000
  Rb7 Rb 0.62046 0.12955 0.24852 1.00000
  Rb8 Rb 0.62046 0.12955 0.75148 1.00000
  Rb9 Rb 0.12955 0.62046 0.24852 1.00000
  Rb10 Rb 0.12955 0.62046 0.75148 1.00000
  Rb11 Rb 0.62040 0.62040 0.24859 1.00000
  Rb12 Rb 0.62040 0.62040 0.75141 1.00000
  Rb13 Rb 0.12961 0.12961 0.24862 1.00000
  Rb14 Rb 0.12961 0.12961 0.75138 1.00000
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