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RbOsO4

Alexandria ALEX

Alex-ID: agm019659015 · Space group: C2/m (#12)

Basic Information

Formula
RbOsO4
Alex-ID
agm019659015
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.76
ų
Cell a
6.7323
Å
Cell b
6.7323
Å
Cell c
7.2180
Å
α angle
71.34
°
β angle
108.66
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbOsO4
Rb
2.00 · 16.7%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.7222
eV/atom
Corrected total energy
-84.7261
eV
Raw total energy
-79.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
11.0996
Total magnetisation
2.0293
μB

Additional Information

Prototype ID

ABC4_189_spg5

Decomposition

RbOsO4

Computed at

2024-12-28 23:46:19

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: agm019659015).

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 agm019659015
data_agm019659015
_cell_length_a     6.73228
_cell_length_b     6.73228
_cell_length_c     7.21802
_cell_angle_alpha  71.33883
_cell_angle_beta   108.66117
_cell_angle_gamma  120.20883
_cell_volume       262.75859
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.28870 0.71130 0.30508 1.00000
  Os2 Os 0.71130 0.28870 0.69492 1.00000
  O1 O 0.87371 0.12629 0.78693 1.00000
  O2 O 0.65590 0.34410 0.43121 1.00000
  O3 O 0.12629 0.87371 0.21307 1.00000
  O4 O 0.34410 0.65590 0.56879 1.00000
  O5 O 0.55770 0.86402 0.22177 1.00000
  O6 O 0.44230 0.13598 0.77823 1.00000
  O7 O 0.13598 0.44230 0.22177 1.00000
  O8 O 0.86402 0.55770 0.77823 1.00000
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