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Rb2SnP2

Alexandria ALEX

Alex-ID: agm003404698 · Space group: C2/m (#12)

Basic Information

Formula
Rb2SnP2
Alex-ID
agm003404698
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.47
ų
Cell a
6.7649
Å
Cell b
8.5036
Å
Cell c
10.8477
Å
α angle
125.75
°
β angle
90.00
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnP2
Rb
4.00 · 40.0%
Sn
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-35.6975
eV
Raw total energy
-35.6974
eV

Electronic Structure

Indirect band gap
1.0936
eV
Direct band gap
1.1510
eV
DOS at Fermi level
-0.0289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1446_spg12

Decomposition

RbSn2 Rb2P3 RbSn

Computed at

2022-02-11 18:41:25.947132

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: agm003404698).

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 agm003404698
data_agm003404698
_cell_length_a     6.76494
_cell_length_b     8.50362
_cell_length_c     10.84772
_cell_angle_alpha  125.74699
_cell_angle_beta   90.00000
_cell_angle_gamma  113.43873
_cell_volume       441.46945
_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 0.67563 0.35127 0.54715 1.00000
  Rb2 Rb 0.32437 0.64873 0.45285 1.00000
  Rb3 Rb 0.06887 0.13775 0.78968 1.00000
  Rb4 Rb 0.93113 0.86225 0.21032 1.00000
  Sn1 Sn 0.36895 0.73790 0.84241 1.00000
  Sn2 Sn 0.63105 0.26210 0.15759 1.00000
  P1 P 0.18120 0.36241 0.60617 1.00000
  P2 P 0.81880 0.63759 0.39383 1.00000
  P3 P 0.45820 0.91640 0.13353 1.00000
  P4 P 0.54180 0.08360 0.86647 1.00000
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