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RbSnGeAu3

Alexandria ALEX

Alex-ID: agm005028367 · Space group: C2/c (#15)

Basic Information

Formula
RbSnGeAu3
Alex-ID
agm005028367
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.63
ų
Cell a
7.3199
Å
Cell b
7.4136
Å
Cell c
7.4744
Å
α angle
60.27
°
β angle
87.31
°
γ angle
84.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnGeAu3
Rb
2.00 · 16.7%
Sn
2.00 · 16.7%
Ge
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-41.1432
eV
Raw total energy
-41.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
2.4818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_499_spg63

Decomposition

Rb4Ge2Au7 SnAu RbGe2Au3 Ge

Computed at

2022-07-05 19:47:10.076178

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: agm005028367).

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 agm005028367
data_agm005028367
_cell_length_a     7.31993
_cell_length_b     7.41356
_cell_length_c     7.47440
_cell_angle_alpha  60.26888
_cell_angle_beta   87.30818
_cell_angle_gamma  84.56603
_cell_volume       350.63497
_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 0.25060 0.49880 1.00000
  Rb2 Rb 0.75000 0.74940 0.50120 1.00000
  Sn1 Sn 0.25000 0.55304 0.89391 1.00000
  Sn2 Sn 0.75000 0.44696 0.10609 1.00000
  Ge1 Ge 0.75000 0.04441 0.91118 1.00000
  Ge2 Ge 0.25000 0.95559 0.08882 1.00000
  Au1 Au 0.50133 0.79491 0.94352 1.00000
  Au2 Au 0.99867 0.26157 0.94352 1.00000
  Au3 Au 0.75000 0.23814 0.52372 1.00000
  Au4 Au 0.49867 0.20509 0.05648 1.00000
  Au5 Au 0.00133 0.73843 0.05648 1.00000
  Au6 Au 0.25000 0.76186 0.47628 1.00000
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