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RbSnAs

Alexandria ALEX

Alex-ID: agm003598342 · Space group: P2_1/c (#14)

Basic Information

Formula
RbSnAs
Alex-ID
agm003598342
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
394.03
ų
Cell a
6.5495
Å
Cell b
7.6083
Å
Cell c
8.2062
Å
α angle
74.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnAs
Rb
4.00 · 33.3%
Sn
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.3036
eV/atom
Corrected total energy
-42.1228
eV
Raw total energy
-42.1227
eV

Electronic Structure

Indirect band gap
0.2603
eV
Direct band gap
0.4965
eV
DOS at Fermi level
0.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7549_spg14

Decomposition

RbSnAs

Computed at

2022-03-06 07:41:07.985207

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: agm003598342).

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 agm003598342
data_agm003598342
_cell_length_a     6.54950
_cell_length_b     7.60826
_cell_length_c     8.20619
_cell_angle_alpha  74.49418
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.03355
_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 0.13250 0.61202 0.27783 1.00000
  Rb2 Rb 0.36750 0.61202 0.77783 1.00000
  Rb3 Rb 0.86750 0.38798 0.72217 1.00000
  Rb4 Rb 0.63250 0.38798 0.22217 1.00000
  Sn1 Sn 0.78326 0.99733 0.57105 1.00000
  Sn2 Sn 0.71674 0.99733 0.07105 1.00000
  Sn3 Sn 0.21674 0.00267 0.42895 1.00000
  Sn4 Sn 0.28326 0.00267 0.92895 1.00000
  As1 As 0.38187 0.21645 0.61393 1.00000
  As2 As 0.88187 0.78355 0.88607 1.00000
  As3 As 0.61813 0.78355 0.38607 1.00000
  As4 As 0.11813 0.21645 0.11393 1.00000
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