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Rb4SnPt2

Alexandria ALEX

Alex-ID: agm096353232 · Space group: Pm (#6)

Basic Information

Formula
Rb4SnPt2
Alex-ID
agm096353232
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
290.01
ų
Cell a
4.6922
Å
Cell b
6.5329
Å
Cell c
9.4668
Å
α angle
92.02
°
β angle
89.93
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4SnPt2
Rb
4.00 · 57.1%
Sn
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-20.3373
eV
Raw total energy
-20.3373
eV

Electronic Structure

Indirect band gap
0.1110
eV
Direct band gap
0.2636
eV
DOS at Fermi level
3.2021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_434_spg38

Decomposition

RbSnPt Rb RbPt2

Computed at

2025-04-11 12:14:05

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: agm096353232).

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 agm096353232
data_agm096353232
_cell_length_a     4.69216
_cell_length_b     6.53289
_cell_length_c     9.46682
_cell_angle_alpha  92.02475
_cell_angle_beta   89.93010
_cell_angle_gamma  89.94004
_cell_volume       290.00864
_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 0.35609 0.41173 0.77539 1.00000
  Rb2 Rb 0.35756 0.16979 0.34684 1.00000
  Rb3 Rb 0.85793 0.90416 0.65920 1.00000
  Rb4 Rb 0.85763 0.58763 0.18353 1.00000
  Sn1 Sn 0.35726 0.92856 0.97666 1.00000
  Pt1 Pt 0.85688 0.08211 0.03490 1.00000
  Pt2 Pt 0.85665 0.41603 0.52347 1.00000
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