Navigation

HEAS Data Platform · Materials Science Database

RbSn2As3

Alexandria ALEX

Alex-ID: agm005689542 · Space group: Cmcm (#63)

Basic Information

Formula
RbSn2As3
Alex-ID
agm005689542
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
400.60
ų
Cell a
7.0836
Å
Cell b
6.5074
Å
Cell c
9.2797
Å
α angle
110.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn2As3
Rb
2.00 · 16.7%
Sn
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-48.3490
eV
Raw total energy
-48.3490
eV

Electronic Structure

Indirect band gap
0.1856
eV
Direct band gap
0.4891
eV
DOS at Fermi level
1.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2115_spg63

Decomposition

Rb3As11 Rb3As7 Rb(SnAs)3

Computed at

2023-08-07 05:08:13.240003

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: agm005689542).

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 agm005689542
data_agm005689542
_cell_length_a     7.08355
_cell_length_b     6.50735
_cell_length_c     9.27972
_cell_angle_alpha  110.52536
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.59534
_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 0.75000 0.29810 0.59620 1.00000
  Rb2 Rb 0.25000 0.70190 0.40380 1.00000
  Sn1 Sn 0.50000 0.25477 1.00000 1.00000
  Sn2 Sn 0.50000 0.74523 0.00000 1.00000
  Sn3 Sn 0.00000 0.74523 0.00000 1.00000
  Sn4 Sn 0.00000 0.25477 1.00000 1.00000
  As1 As 0.25000 0.55219 0.74360 1.00000
  As2 As 0.75000 0.44781 0.25640 1.00000
  As3 As 0.75000 0.80859 0.25640 1.00000
  As4 As 0.25000 0.19141 0.74360 1.00000
  As5 As 0.25000 0.08460 0.16919 1.00000
  As6 As 0.75000 0.91540 0.83081 1.00000
Get direct link