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RbAgOsCl6

Alexandria ALEX

Alex-ID: agm005089413 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbAgOsCl6
Alex-ID
agm005089413
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
284.96
ų
Cell a
6.8558
Å
Cell b
6.8559
Å
Cell c
7.0005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgOsCl6
Rb
1.00 · 11.1%
Ag
1.00 · 11.1%
Os
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.1721
eV/atom
Corrected total energy
-33.1203
eV
Raw total energy
-33.1203
eV

Electronic Structure

Indirect band gap
0.1104
eV
Direct band gap
0.1215
eV
DOS at Fermi level
5.6863
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb2OsCl6 Ag3OsCl8 RbOsCl6 Os

Computed at

2022-08-14 03:41:26.812918

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: agm005089413).

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 agm005089413
data_agm005089413
_cell_length_a     6.85577
_cell_length_b     6.85589
_cell_length_c     7.00054
_cell_angle_alpha  90.00098
_cell_angle_beta   90.00227
_cell_angle_gamma  60.00066
_cell_volume       284.96057
_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 0.99997 0.00001 0.99998 1.00000
  Ag1 Ag 0.66663 0.66668 0.49998 1.00000
  Os1 Os 0.33332 0.33333 0.49999 1.00000
  Cl1 Cl 0.04622 0.34585 0.30793 1.00000
  Cl2 Cl 0.34584 0.04625 0.69205 1.00000
  Cl3 Cl 0.60786 0.34588 0.69206 1.00000
  Cl4 Cl 0.04621 0.60790 0.69205 1.00000
  Cl5 Cl 0.34582 0.60791 0.30793 1.00000
  Cl6 Cl 0.60789 0.04625 0.30793 1.00000
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