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RbOsF5

Alexandria ALEX

Alex-ID: agm005753909 · Space group: C2/c (#15)

Basic Information

Formula
RbOsF5
Alex-ID
agm005753909
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.27
ų
Cell a
6.2668
Å
Cell b
6.2668
Å
Cell c
8.6830
Å
α angle
93.83
°
β angle
118.90
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbOsF5
Rb
2.00 · 14.3%
Os
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-2.3354
eV/atom
Corrected total energy
-71.2960
eV
Raw total energy
-71.2960
eV

Electronic Structure

Indirect band gap
0.1254
eV
Direct band gap
0.1540
eV
DOS at Fermi level
4.8465
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

Rb2OsF6 RbOsF6 Os

Computed at

2023-07-14 05:22:36.643538

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: agm005753909).

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 agm005753909
data_agm005753909
_cell_length_a     6.26682
_cell_length_b     6.26682
_cell_length_c     8.68296
_cell_angle_alpha  93.82992
_cell_angle_beta   118.90357
_cell_angle_gamma  103.75482
_cell_volume       283.26905
_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 0.71949 0.46949 0.25000 1.00000
  Rb2 Rb 0.28051 0.53051 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  F1 F 0.84067 0.14852 0.09722 1.00000
  F2 F 0.19082 0.79464 0.47881 1.00000
  F3 F 0.44869 0.25655 0.59722 1.00000
  F4 F 0.31258 0.06258 0.25000 1.00000
  F5 F 0.81583 0.71201 0.02119 1.00000
  F6 F 0.18417 0.28799 0.97881 1.00000
  F7 F 0.68742 0.93742 0.75000 1.00000
  F8 F 0.55131 0.74345 0.40278 1.00000
  F9 F 0.80918 0.20536 0.52119 1.00000
  F10 F 0.15933 0.85148 0.90278 1.00000
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