Navigation

HEAS Data Platform · Materials Science Database

RbBaSn6

Alexandria ALEX

Alex-ID: agm005807794 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
RbBaSn6
Alex-ID
agm005807794
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
272.93
ų
Cell a
5.6665
Å
Cell b
7.4463
Å
Cell c
7.4463
Å
α angle
119.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaSn6
Rb
1.00 · 12.5%
Ba
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-29.0442
eV
Raw total energy
-29.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_548_spg38

Decomposition

RbSn2 Rb4Sn23 BaSn2

Computed at

2023-07-25 01:59:19.395106

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: agm005807794).

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 agm005807794
data_agm005807794
_cell_length_a     5.66655
_cell_length_b     7.44629
_cell_length_c     7.44629
_cell_angle_alpha  119.69785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.92518
_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 0.58452 0.41548 1.00000
  Ba1 Ba 0.50000 0.91561 0.08439 1.00000
  Sn1 Sn 0.50000 0.97887 0.61576 1.00000
  Sn2 Sn 0.50000 0.38424 0.02113 1.00000
  Sn3 Sn 0.50000 0.38678 0.61322 1.00000
  Sn4 Sn 0.00000 0.52104 0.88414 1.00000
  Sn5 Sn 0.00000 0.11586 0.47896 1.00000
  Sn6 Sn 0.00000 0.11311 0.88689 1.00000
Get direct link