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Cs2Rb2Cu

Alexandria ALEX

Alex-ID: agm005505893 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2Rb2Cu
Alex-ID
agm005505893
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
809.15
ų
Cell a
9.6921
Å
Cell b
9.6921
Å
Cell c
8.6137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2Cu
Cs
4.00 · 40.0%
Rb
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
0.2996
eV/atom
Corrected total energy
-12.6203
eV
Raw total energy
-12.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3931
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Cs Rb Cu

Computed at

2023-03-20 22:32:11.436766

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: agm005505893).

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 agm005505893
data_agm005505893
_cell_length_a     9.69211
_cell_length_b     9.69211
_cell_length_c     8.61371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       809.14602
_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 0.82421 0.32421 0.00000 1.00000
  Cs2 Cs 0.67579 0.82421 0.00000 1.00000
  Cs3 Cs 0.17579 0.67579 0.00000 1.00000
  Cs4 Cs 0.32421 0.17579 0.00000 1.00000
  Rb1 Rb 0.67642 0.17642 0.50000 1.00000
  Rb2 Rb 0.82358 0.67642 0.50000 1.00000
  Rb3 Rb 0.32358 0.82358 0.50000 1.00000
  Rb4 Rb 0.17642 0.32358 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
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