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Cs3KRb4

Alexandria ALEX

Alex-ID: agm014598503 · Space group: Pmmn (#59)

Basic Information

Formula
Cs3KRb4
Alex-ID
agm014598503
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,557.38
ų
Cell a
7.2391
Å
Cell b
14.6499
Å
Cell c
14.6850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KRb4
Cs
6.00 · 37.5%
K
2.00 · 12.5%
Rb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-14.9842
eV
Raw total energy
-14.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
15.2115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_377_spg59

Decomposition

Cs6K7 Cs Rb

Computed at

2024-12-08 14:07:45

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: agm014598503).

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 agm014598503
data_agm014598503
_cell_length_a     7.23914
_cell_length_b     14.64986
_cell_length_c     14.68504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1557.38454
_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 0.00000 0.50000 0.12766 1.00000
  Cs2 Cs 0.50000 0.75593 0.13377 1.00000
  Cs3 Cs 0.00000 0.74407 0.86623 1.00000
  Cs4 Cs 0.50000 0.00000 0.87234 1.00000
  Cs5 Cs 0.00000 0.25593 0.86623 1.00000
  Cs6 Cs 0.50000 0.24407 0.13377 1.00000
  K1 K 0.50000 0.50000 0.86067 1.00000
  K2 K 0.00000 0.00000 0.13933 1.00000
  Rb1 Rb 0.50000 0.50000 0.38591 1.00000
  Rb2 Rb 0.00000 0.50000 0.62017 1.00000
  Rb3 Rb 0.50000 0.74719 0.61677 1.00000
  Rb4 Rb 0.00000 0.75281 0.38323 1.00000
  Rb5 Rb 0.50000 0.00000 0.37983 1.00000
  Rb6 Rb 0.00000 0.00000 0.61409 1.00000
  Rb7 Rb 0.00000 0.24719 0.38323 1.00000
  Rb8 Rb 0.50000 0.25281 0.61677 1.00000
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