Navigation

HEAS Data Platform · Materials Science Database

RbBaOs2

Alexandria ALEX

Alex-ID: agm002879201 · Space group: I-42d (#122)

Basic Information

Formula
RbBaOs2
Alex-ID
agm002879201
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
256.36
ų
Cell a
4.7945
Å
Cell b
4.7945
Å
Cell c
11.6565
Å
α angle
78.13
°
β angle
78.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaOs2
Os
4.00 · 50.0%
Ba
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5324
eV/atom
Formation energy
1.5324
eV/atom
Corrected total energy
-38.4404
eV
Raw total energy
-38.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.6711
Total magnetisation
-0.0338
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Rb Ba Os

Computed at

2016-12-29 03:15:24

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: agm002879201).

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 agm002879201
data_agm002879201
_cell_length_a     4.79445
_cell_length_b     4.79445
_cell_length_c     11.65651
_cell_angle_alpha  78.13213
_cell_angle_beta   78.13213
_cell_angle_gamma  90.00000
_cell_volume       256.36266
_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 0.81392 0.12500 0.25000 1.00000
  Os2 Os 0.93608 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.18608 0.75000 1.00000
  Os4 Os 0.87500 0.06392 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Get direct link