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RbH2OsCl8

Alexandria ALEX

Alex-ID: agm004912906 · Space group: P-1 (#2)

Basic Information

Formula
RbH2OsCl8
Alex-ID
agm004912906
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.54
ų
Cell a
6.8973
Å
Cell b
7.2658
Å
Cell c
9.3691
Å
α angle
128.45
°
β angle
91.20
°
γ angle
84.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH2OsCl8
Rb
1.00 · 8.3%
H
2.00 · 16.7%
Os
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.1503
eV/atom
Corrected total energy
-42.5113
eV
Raw total energy
-42.5113
eV

Electronic Structure

Indirect band gap
0.7705
eV
Direct band gap
0.7739
eV
DOS at Fermi level
-0.2068
Total magnetisation
2.9996
μB

Additional Information

Prototype ID

ABC2D8_620_spg2

Decomposition

RbOsCl6 HCl

Computed at

2023-03-28 16:03:49.356607

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: agm004912906).

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 agm004912906
data_agm004912906
_cell_length_a     6.89729
_cell_length_b     7.26583
_cell_length_c     9.36910
_cell_angle_alpha  128.45103
_cell_angle_beta   91.20436
_cell_angle_gamma  84.46621
_cell_volume       365.53510
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34715 0.50109 0.68840 1.00000
  H2 H 0.65285 0.49891 0.31160 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.22424 0.88051 0.12167 1.00000
  Cl2 Cl 0.86465 0.64729 0.84953 1.00000
  Cl3 Cl 0.78194 0.16847 0.25160 1.00000
  Cl4 Cl 0.77576 0.11949 0.87833 1.00000
  Cl5 Cl 0.13535 0.35271 0.15047 1.00000
  Cl6 Cl 0.21806 0.83153 0.74840 1.00000
  Cl7 Cl 0.58604 0.70298 0.35280 1.00000
  Cl8 Cl 0.41396 0.29702 0.64720 1.00000
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