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Rb3SnAs2

Alexandria ALEX

Alex-ID: agm003422367 · Space group: Ibam (#72)

Basic Information

Formula
Rb3SnAs2
Alex-ID
agm003422367
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
557.73
ų
Cell a
7.8800
Å
Cell b
9.1831
Å
Cell c
9.7985
Å
α angle
117.94
°
β angle
113.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SnAs2
Rb
6.00 · 50.0%
Sn
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-34.4046
eV
Raw total energy
-34.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
9.2709
Total magnetisation
1.3187
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Rb2SnAs2 Rb5As4 RbSn

Computed at

2022-02-12 14:53:35.063379

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: agm003422367).

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 agm003422367
data_agm003422367
_cell_length_a     7.87996
_cell_length_b     9.18311
_cell_length_c     9.79853
_cell_angle_alpha  117.94319
_cell_angle_beta   113.70944
_cell_angle_gamma  90.00000
_cell_volume       557.73350
_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 0.50000 0.25000 0.00000 1.00000
  Rb2 Rb 0.50000 0.75000 0.00000 1.00000
  Rb3 Rb 0.76645 0.01645 0.53290 1.00000
  Rb4 Rb 0.23355 0.48355 0.46710 1.00000
  Rb5 Rb 0.23355 0.98355 0.46710 1.00000
  Rb6 Rb 0.76645 0.51645 0.53290 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.65002 0.38494 0.76988 1.00000
  As2 As 0.88014 0.11506 0.23012 1.00000
  As3 As 0.11986 0.88494 0.76988 1.00000
  As4 As 0.34998 0.61506 0.23012 1.00000
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