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RbSnSbPt2

Alexandria ALEX

Alex-ID: agm004998635 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSnSbPt2
Alex-ID
agm004998635
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
316.25
ų
Cell a
4.5907
Å
Cell b
7.6760
Å
Cell c
9.9605
Å
α angle
115.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnSbPt2
Rb
2.00 · 20.0%
Sn
2.00 · 20.0%
Sb
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-46.5585
eV
Raw total energy
-46.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
4.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1736_spg11

Decomposition

RbSbPt SnPt

Computed at

2022-07-05 01:54:31.301131

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: agm004998635).

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 agm004998635
data_agm004998635
_cell_length_a     4.59065
_cell_length_b     7.67601
_cell_length_c     9.96049
_cell_angle_alpha  115.70687
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.24751
_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 0.25000 0.94332 0.24146 1.00000
  Rb2 Rb 0.75000 0.05668 0.75854 1.00000
  Sn1 Sn 0.25000 0.33793 0.11899 1.00000
  Sn2 Sn 0.75000 0.66207 0.88101 1.00000
  Sb1 Sb 0.25000 0.34698 0.61884 1.00000
  Sb2 Sb 0.75000 0.65302 0.38116 1.00000
  Pt1 Pt 0.75000 0.48264 0.57537 1.00000
  Pt2 Pt 0.25000 0.51736 0.42463 1.00000
  Pt3 Pt 0.75000 0.50254 0.08460 1.00000
  Pt4 Pt 0.25000 0.49746 0.91540 1.00000
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