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Cs3K9Rb2

Alexandria ALEX

Alex-ID: agm005604612 · Space group: Immm (#71)

Basic Information

Formula
Cs3K9Rb2
Alex-ID
agm005604612
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,227.22
ų
Cell a
7.5896
Å
Cell b
14.5203
Å
Cell c
13.8246
Å
α angle
121.68
°
β angle
105.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K9Rb2
Cs
3.00 · 21.4%
K
9.00 · 64.3%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-13.8912
eV
Raw total energy
-13.8912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.8475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

CsK2 K Rb

Computed at

2023-06-16 18:09:14.120170

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: agm005604612).

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 agm005604612
data_agm005604612
_cell_length_a     7.58959
_cell_length_b     14.52032
_cell_length_c     13.82460
_cell_angle_alpha  121.67918
_cell_angle_beta   105.93196
_cell_angle_gamma  90.00000
_cell_volume       1227.21655
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.29420 0.29420 0.58840 1.00000
  Cs3 Cs 0.70580 0.70580 0.41160 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.32490 0.97099 0.64981 1.00000
  K3 K 0.67510 0.02901 0.35019 1.00000
  K4 K 0.32490 0.67881 0.64981 1.00000
  K5 K 0.67510 0.32119 0.35019 1.00000
  K6 K 0.13435 0.85062 0.26871 1.00000
  K7 K 0.86565 0.14938 0.73129 1.00000
  K8 K 0.13435 0.41809 0.26871 1.00000
  K9 K 0.86565 0.58191 0.73129 1.00000
  Rb1 Rb 0.50000 0.31015 0.00000 1.00000
  Rb2 Rb 0.50000 0.68985 1.00000 1.00000
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