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Rb3Sn4Ge

Alexandria ALEX

Alex-ID: agm006089059 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb3Sn4Ge
Alex-ID
agm006089059
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
635.64
ų
Cell a
6.6591
Å
Cell b
6.9634
Å
Cell c
13.7079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sn4Ge
Ge
2.00 · 12.5%
Sn
8.00 · 50.0%
Rb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-49.8895
eV
Raw total energy
-49.8895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

RbSn Rb4Ge23 RbSn2

Computed at

2023-09-25 22:04:30.456512

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: agm006089059).

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 agm006089059
data_agm006089059
_cell_length_a     6.65912
_cell_length_b     6.96340
_cell_length_c     13.70793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.63883
_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
  Ge1 Ge 0.68943 0.50000 0.00000 1.00000
  Ge2 Ge 0.31057 0.00000 0.50000 1.00000
  Sn1 Sn 0.32654 0.50000 0.88429 1.00000
  Sn2 Sn 0.32654 0.50000 0.11571 1.00000
  Sn3 Sn 0.03629 0.25055 1.00000 1.00000
  Sn4 Sn 0.03629 0.74945 1.00000 1.00000
  Sn5 Sn 0.96371 0.75055 0.50000 1.00000
  Sn6 Sn 0.96371 0.24945 0.50000 1.00000
  Sn7 Sn 0.67346 0.00000 0.38429 1.00000
  Sn8 Sn 0.67346 0.00000 0.61571 1.00000
  Rb1 Rb 0.54811 0.00000 0.00000 1.00000
  Rb2 Rb 0.45189 0.50000 0.50000 1.00000
  Rb3 Rb 0.81998 0.50000 0.74922 1.00000
  Rb4 Rb 0.81998 0.50000 0.25078 1.00000
  Rb5 Rb 0.18002 0.00000 0.75078 1.00000
  Rb6 Rb 0.18002 0.00000 0.24922 1.00000
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