Navigation

HEAS Data Platform · Materials Science Database

RbAlSn

Alexandria ALEX

Alex-ID: agm003033744 · Space group: Pmmm (#47)

Basic Information

Formula
RbAlSn
Alex-ID
agm003033744
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
224.23
ų
Cell a
4.6550
Å
Cell b
5.9575
Å
Cell c
8.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlSn
Sn
2.00 · 33.3%
Rb
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-17.7889
eV
Raw total energy
-17.7889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2035
eV
DOS at Fermi level
0.7135
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

ABC_134_spg47

Decomposition

Al RbSn

Computed at

2015-06-23 00:36:20

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: agm003033744).

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 agm003033744
data_agm003033744
_cell_length_a     4.65497
_cell_length_b     5.95748
_cell_length_c     8.08566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.23077
_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
  Sn1 Sn 0.00000 0.00000 0.32350 1.00000
  Sn2 Sn 0.00000 0.00000 0.67650 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.15974 1.00000
  Al2 Al 0.50000 0.00000 0.84026 1.00000
Get direct link