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Rb2Sn12Pt7

Alexandria ALEX

Alex-ID: agm005660107 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Rb2Sn12Pt7
Alex-ID
agm005660107
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
496.82
ų
Cell a
4.4591
Å
Cell b
11.3426
Å
Cell c
11.3426
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sn12Pt7
Rb
2.00 · 9.5%
Sn
12.00 · 57.1%
Pt
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-100.4027
eV
Raw total energy
-100.4027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Sn3Pt2 RbSn SnPt

Computed at

2023-06-21 09:12:39.755441

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: agm005660107).

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 agm005660107
data_agm005660107
_cell_length_a     4.45905
_cell_length_b     11.34259
_cell_length_c     11.34259
_cell_angle_alpha  119.99993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.81913
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.50000 0.88720 0.60186 1.00000
  Sn2 Sn 0.50000 0.71467 0.11280 1.00000
  Sn3 Sn 0.50000 0.39814 0.28533 1.00000
  Sn4 Sn 0.50000 0.22681 0.78031 1.00000
  Sn5 Sn 0.50000 0.55351 0.77319 1.00000
  Sn6 Sn 0.50000 0.21969 0.44649 1.00000
  Sn7 Sn 0.00000 0.05085 0.53035 1.00000
  Sn8 Sn 0.00000 0.47950 0.94915 1.00000
  Sn9 Sn 0.00000 0.46965 0.52050 1.00000
  Sn10 Sn 0.00000 0.77910 0.74912 1.00000
  Sn11 Sn 0.00000 0.97002 0.22090 1.00000
  Sn12 Sn 0.00000 0.25087 0.02998 1.00000
  Pt1 Pt 0.00000 0.33333 0.66667 1.00000
  Pt2 Pt 0.00000 0.02961 0.75937 1.00000
  Pt3 Pt 0.00000 0.72975 0.97039 1.00000
  Pt4 Pt 0.00000 0.24063 0.27025 1.00000
  Pt5 Pt 0.50000 0.63549 0.58154 1.00000
  Pt6 Pt 0.50000 0.94605 0.36451 1.00000
  Pt7 Pt 0.50000 0.41846 0.05395 1.00000
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