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CsK14Rb

Alexandria ALEX

Alex-ID: agm005753135 · Space group: Amm2 (#38)

Basic Information

Formula
CsK14Rb
Alex-ID
agm005753135
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,207.33
ų
Cell a
9.3344
Å
Cell b
9.3344
Å
Cell c
15.3995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK14Rb
Cs
1.00 · 6.3%
K
14.00 · 87.5%
Rb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-17.0873
eV
Raw total energy
-17.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
12.8381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

CsK2 K Rb

Computed at

2023-07-18 20:16:27.131846

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: agm005753135).

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 agm005753135
data_agm005753135
_cell_length_a     9.33436
_cell_length_b     9.33436
_cell_length_c     15.39945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.86668
_cell_volume       1207.32950
_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 0.08219 0.91781 0.50000 1.00000
  K1 K 0.17603 0.82397 0.00000 1.00000
  K2 K 0.67738 0.32262 0.00000 1.00000
  K3 K 0.07729 0.41785 0.50000 1.00000
  K4 K 0.17614 0.32623 0.00000 1.00000
  K5 K 0.58215 0.92271 0.50000 1.00000
  K6 K 0.67377 0.82386 0.00000 1.00000
  K7 K 0.37537 0.12994 0.76084 1.00000
  K8 K 0.37537 0.12994 0.23916 1.00000
  K9 K 0.87006 0.62463 0.76084 1.00000
  K10 K 0.87006 0.62463 0.23916 1.00000
  K11 K 0.37127 0.62873 0.74881 1.00000
  K12 K 0.37127 0.62873 0.25119 1.00000
  K13 K 0.87088 0.12912 0.75233 1.00000
  K14 K 0.87088 0.12912 0.24767 1.00000
  Rb1 Rb 0.57987 0.42013 0.50000 1.00000
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