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Rb3Ge4Pt7

Alexandria ALEX

Alex-ID: agm005692991 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ge4Pt7
Alex-ID
agm005692991
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.09
ų
Cell a
4.2777
Å
Cell b
9.1040
Å
Cell c
8.8236
Å
α angle
82.57
°
β angle
75.97
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ge4Pt7
Rb
3.00 · 21.4%
Ge
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-67.7887
eV
Raw total energy
-67.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

Rb(GePt)2 Rb(GePt2)4 RbPt2

Computed at

2023-06-29 16:34:53.675812

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: agm005692991).

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 agm005692991
data_agm005692991
_cell_length_a     4.27767
_cell_length_b     9.10404
_cell_length_c     8.82356
_cell_angle_alpha  82.56550
_cell_angle_beta   75.97177
_cell_angle_gamma  76.41237
_cell_volume       323.08865
_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 0.27169 0.22686 0.22976 1.00000
  Rb2 Rb 0.72831 0.77314 0.77024 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.67646 0.52529 0.12180 1.00000
  Ge2 Ge 0.32354 0.47471 0.87820 1.00000
  Ge3 Ge 0.89441 0.90228 0.30890 1.00000
  Ge4 Ge 0.10559 0.09772 0.69110 1.00000
  Pt1 Pt 0.31227 0.91195 0.46351 1.00000
  Pt2 Pt 0.49995 0.14984 0.85027 1.00000
  Pt3 Pt 0.87941 0.33223 0.90895 1.00000
  Pt4 Pt 0.68773 0.08805 0.53649 1.00000
  Pt5 Pt 0.12059 0.66777 0.09105 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50005 0.85016 0.14973 1.00000
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