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Cs2(K3Rb)3

Alexandria ALEX

Alex-ID: agm005604620 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cs2(K3Rb)3
Alex-ID
agm005604620
Elements
3
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
2,375.39
ų
Cell a
13.4755
Å
Cell b
13.4755
Å
Cell c
14.9071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(K3Rb)3
Cs
4.00 · 14.3%
K
18.00 · 64.3%
Rb
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-28.2642
eV
Raw total energy
-28.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

CsK2 K Rb

Computed at

2023-06-16 17:04:59.515192

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: agm005604620).

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 agm005604620
data_agm005604620
_cell_length_a     13.47548
_cell_length_b     13.47548
_cell_length_c     14.90715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.65669
_cell_volume       2375.38913
_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 0.68715 0.99000 0.25000 1.00000
  Cs2 Cs 0.31285 0.01000 0.75000 1.00000
  Cs3 Cs 0.99000 0.68715 0.25000 1.00000
  Cs4 Cs 0.01000 0.31285 0.75000 1.00000
  K1 K 0.17674 0.17674 0.25000 1.00000
  K2 K 0.82326 0.82326 0.75000 1.00000
  K3 K 0.33907 0.33907 0.53329 1.00000
  K4 K 0.66093 0.66093 0.03329 1.00000
  K5 K 0.33907 0.33907 0.96671 1.00000
  K6 K 0.66093 0.66093 0.46671 1.00000
  K7 K 0.55905 0.36882 0.25000 1.00000
  K8 K 0.44095 0.63118 0.75000 1.00000
  K9 K 0.36882 0.55905 0.25000 1.00000
  K10 K 0.63118 0.44095 0.75000 1.00000
  K11 K 0.34915 0.01544 0.09515 1.00000
  K12 K 0.65085 0.98456 0.59515 1.00000
  K13 K 0.01544 0.34915 0.40485 1.00000
  K14 K 0.98456 0.65085 0.90485 1.00000
  K15 K 0.65085 0.98456 0.90485 1.00000
  K16 K 0.34915 0.01544 0.40485 1.00000
  K17 K 0.98456 0.65085 0.59515 1.00000
  K18 K 0.01544 0.34915 0.09515 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.30950 0.69050 0.00000 1.00000
  Rb4 Rb 0.69050 0.30950 0.50000 1.00000
  Rb5 Rb 0.69050 0.30950 1.00000 1.00000
  Rb6 Rb 0.30950 0.69050 0.50000 1.00000
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