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Rb5Cl2OF

Alexandria ALEX

Alex-ID: agm005150133 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb5Cl2OF
Alex-ID
agm005150133
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.90
ų
Cell a
5.2749
Å
Cell b
7.5168
Å
Cell c
9.2393
Å
α angle
114.00
°
β angle
106.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Cl2OF
Rb
5.00 · 55.6%
Cl
2.00 · 22.2%
O
1.00 · 11.1%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-1.9025
eV/atom
Corrected total energy
-30.8466
eV
Raw total energy
-30.1443
eV

Electronic Structure

Indirect band gap
0.7058
eV
Direct band gap
0.7058
eV
DOS at Fermi level
-0.0593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Rb4Cl2O RbF

Computed at

2023-01-17 17:41:37.612621

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: agm005150133).

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 agm005150133
data_agm005150133
_cell_length_a     5.27486
_cell_length_b     7.51685
_cell_length_c     9.23932
_cell_angle_alpha  114.00308
_cell_angle_beta   106.58618
_cell_angle_gamma  90.00000
_cell_volume       317.90376
_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
  Rb1 Rb 0.62206 0.87239 0.24413 1.00000
  Rb2 Rb 0.37794 0.12761 0.75587 1.00000
  Rb3 Rb 0.37794 0.62827 0.75587 1.00000
  Rb4 Rb 0.62206 0.37173 0.24413 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20537 0.20537 0.41074 1.00000
  Cl2 Cl 0.79463 0.79463 0.58926 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
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