Navigation

HEAS Data Platform · Materials Science Database

RbZrOsCl2

Alexandria ALEX

Alex-ID: agm001513423 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbZrOsCl2
Alex-ID
agm001513423
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.41
ų
Cell a
5.0407
Å
Cell b
8.5956
Å
Cell c
5.0407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZrOsCl2
Os
1.00 · 20.0%
Rb
1.00 · 20.0%
Zr
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
2.1492
eV/atom
Formation energy
0.4828
eV/atom
Corrected total energy
-20.8393
eV
Raw total energy
-20.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
9.4067
Total magnetisation
5.1694
μB

Additional Information

Prototype ID

ABCD2_45_spg123

Decomposition

Rb2ZrCl6 ZrOs2 ZrOs RbCl

Computed at

2016-11-08 07:22:09

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: agm001513423).

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 agm001513423
data_agm001513423
_cell_length_a     5.04073
_cell_length_b     8.59565
_cell_length_c     5.04073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.40677
_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
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
Get direct link