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Cs5Rb3

Alexandria ALEX

Alex-ID: agm012896790 · Space group: I4mm (#107)

Basic Information

Formula
Cs5Rb3
Alex-ID
agm012896790
Elements
2
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
833.63
ų
Cell a
10.3608
Å
Cell b
10.3977
Å
Cell c
10.4112
Å
α angle
97.25
°
β angle
116.00
°
γ angle
115.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb3
Cs
5.00 · 62.5%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-7.1362
eV
Raw total energy
-7.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.6879
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5_12_spg166

Decomposition

Rb Cs

Computed at

2025-01-29 06:22:19

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: agm012896790).

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 agm012896790
data_agm012896790
_cell_length_a     10.36077
_cell_length_b     10.39767
_cell_length_c     10.41120
_cell_angle_alpha  97.25215
_cell_angle_beta   116.00326
_cell_angle_gamma  115.91659
_cell_volume       833.63299
_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 0.49635 0.77568 0.77568 1.00000
  Cs2 Cs 0.99956 0.77488 0.27918 1.00000
  Cs3 Cs 0.99976 0.28099 0.77644 1.00000
  Cs4 Cs 0.50360 0.27985 0.28001 1.00000
  Cs5 Cs 0.00006 0.27362 0.27407 1.00000
  Rb1 Rb 0.49918 0.27706 0.77743 1.00000
  Rb2 Rb 0.50098 0.77799 0.27834 1.00000
  Rb3 Rb 0.00051 0.78292 0.78186 1.00000
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