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Rb2Os(Cl2F)2

Alexandria ALEX

Alex-ID: agm011476539 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Os(Cl2F)2
Alex-ID
agm011476539
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.92
ų
Cell a
6.9766
Å
Cell b
6.8666
Å
Cell c
7.0016
Å
α angle
62.95
°
β angle
93.93
°
γ angle
63.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Os(Cl2F)2
Rb
2.00 · 22.2%
Os
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9180
eV/atom
Corrected total energy
-38.2834
eV
Raw total energy
-38.2834
eV

Electronic Structure

Indirect band gap
0.3173
eV
Direct band gap
0.3317
eV
DOS at Fermi level
0.2990
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_483_spg12

Decomposition

Rb2Os(Cl2F)2

Computed at

2025-01-19 15:24:43

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: agm011476539).

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 agm011476539
data_agm011476539
_cell_length_a     6.97658
_cell_length_b     6.86660
_cell_length_c     7.00162
_cell_angle_alpha  62.94879
_cell_angle_beta   93.93472
_cell_angle_gamma  63.07637
_cell_volume       249.91666
_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 0.71853 0.50114 0.77979 1.00000
  Rb2 Rb 0.28147 0.49886 0.22021 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73342 0.99915 0.76972 1.00000
  Cl2 Cl 0.22624 0.44700 0.72513 1.00000
  Cl3 Cl 0.26658 0.00085 0.23028 1.00000
  Cl4 Cl 0.77376 0.55300 0.27487 1.00000
  F1 F 0.64442 0.10619 0.14516 1.00000
  F2 F 0.35558 0.89381 0.85484 1.00000
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