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Cs10KRb4

Alexandria ALEX

Alex-ID: agm005999854 · Space group: I4/m (#87)

Basic Information

Formula
Cs10KRb4
Alex-ID
agm005999854
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,889.78
ų
Cell a
11.4186
Å
Cell b
14.0747
Å
Cell c
14.0747
Å
α angle
80.53
°
β angle
66.07
°
γ angle
66.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs10KRb4
Cs
10.00 · 66.7%
K
1.00 · 6.7%
Rb
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
0.0944
eV/atom
Corrected total energy
-12.1211
eV
Raw total energy
-12.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Cs6K7 Cs Rb

Computed at

2023-08-08 05:04:31.558098

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: agm005999854).

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 agm005999854
data_agm005999854
_cell_length_a     11.41862
_cell_length_b     14.07466
_cell_length_c     14.07466
_cell_angle_alpha  80.52905
_cell_angle_beta   66.06847
_cell_angle_gamma  66.06847
_cell_volume       1889.77995
_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 0.25000 0.50000 0.50000 1.00000
  Cs2 Cs 0.65662 0.29442 0.90194 1.00000
  Cs3 Cs 0.04896 0.09806 0.29442 1.00000
  Cs4 Cs 0.44145 0.90194 0.70558 1.00000
  Cs5 Cs 0.85297 0.70558 0.09806 1.00000
  Cs6 Cs 0.34338 0.70558 0.09806 1.00000
  Cs7 Cs 0.75000 0.50000 0.50000 1.00000
  Cs8 Cs 0.14703 0.29442 0.90194 1.00000
  Cs9 Cs 0.55855 0.09806 0.29442 1.00000
  Cs10 Cs 0.95104 0.90194 0.70558 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.39912 0.80219 0.39957 1.00000
  Rb2 Rb 0.79869 0.60043 0.80219 1.00000
  Rb3 Rb 0.20131 0.39957 0.19781 1.00000
  Rb4 Rb 0.60088 0.19781 0.60043 1.00000
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