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Cs2Rb7

Alexandria ALEX

Alex-ID: agm009098961 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb7
Alex-ID
agm009098961
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
847.20
ų
Cell a
12.9895
Å
Cell b
12.9895
Å
Cell c
9.2494
Å
α angle
65.68
°
β angle
65.68
°
γ angle
37.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb7
Cs
2.00 · 22.2%
Rb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-8.4251
eV
Raw total energy
-8.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_158_spg12

Decomposition

Rb Cs

Computed at

2024-05-05 10:39:03.974923

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: agm009098961).

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 agm009098961
data_agm009098961
_cell_length_a     12.98949
_cell_length_b     12.98949
_cell_length_c     9.24942
_cell_angle_alpha  65.67536
_cell_angle_beta   65.67536
_cell_angle_gamma  37.06387
_cell_volume       847.20021
_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 0.77840 0.77840 0.32577 1.00000
  Cs2 Cs 0.22160 0.22160 0.67423 1.00000
  Rb1 Rb 0.55200 0.55200 0.67213 1.00000
  Rb2 Rb 0.44800 0.44800 0.32787 1.00000
  Rb3 Rb 0.89135 0.89135 0.66603 1.00000
  Rb4 Rb 0.10865 0.10865 0.33397 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  Rb6 Rb 0.66354 0.66354 0.00644 1.00000
  Rb7 Rb 0.33646 0.33646 0.99356 1.00000
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