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CsRb7O3

Alexandria ALEX

Alex-ID: agm023744100 · Space group: Cm (#8)

Basic Information

Formula
CsRb7O3
Alex-ID
agm023744100
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
503.86
ų
Cell a
8.5700
Å
Cell b
8.5700
Å
Cell c
10.0281
Å
α angle
57.82
°
β angle
122.18
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb7O3
Cs
1.00 · 9.1%
Rb
7.00 · 63.6%
O
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.9741
eV/atom
Corrected total energy
-33.2194
eV
Raw total energy
-31.1126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1100
eV
DOS at Fermi level
2.0627
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB3C7_334_spg8

Decomposition

Rb3O Rb2O Cs2O

Computed at

2025-01-18 23:36:45

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: agm023744100).

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 agm023744100
data_agm023744100
_cell_length_a     8.57000
_cell_length_b     8.57000
_cell_length_c     10.02812
_cell_angle_alpha  57.82304
_cell_angle_beta   122.17696
_cell_angle_gamma  119.75332
_cell_volume       503.85741
_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 0.40341 0.59659 0.18708 1.00000
  Rb1 Rb 0.23663 0.76337 0.58199 1.00000
  Rb2 Rb 0.93165 0.06835 0.21719 1.00000
  Rb3 Rb 0.71696 0.28304 0.57615 1.00000
  Rb4 Rb 0.93181 0.62050 0.21117 1.00000
  Rb5 Rb 0.37950 0.06819 0.21117 1.00000
  Rb6 Rb 0.27024 0.28450 0.58014 1.00000
  Rb7 Rb 0.71550 0.72976 0.58014 1.00000
  O1 O 0.32368 0.67632 0.39403 1.00000
  O2 O 0.82557 0.67609 0.39605 1.00000
  O3 O 0.32391 0.17443 0.39605 1.00000
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