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RbGe3Pt5

Alexandria ALEX

Alex-ID: agm005941391 · Space group: Cmcm (#63)

Basic Information

Formula
RbGe3Pt5
Alex-ID
agm005941391
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.17
ų
Cell a
4.0389
Å
Cell b
6.9198
Å
Cell c
13.0621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGe3Pt5
Rb
2.00 · 11.1%
Ge
6.00 · 33.3%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4096
eV/atom
Corrected total energy
-97.8915
eV
Raw total energy
-97.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_360_spg63

Decomposition

Rb(GePt)2 Rb(GePt2)4

Computed at

2023-07-31 20:53:05.105594

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: agm005941391).

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 agm005941391
data_agm005941391
_cell_length_a     4.03888
_cell_length_b     6.91983
_cell_length_c     13.06209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96779
_cell_volume       349.17272
_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 0.83672 0.67345 0.75000 1.00000
  Rb2 Rb 0.16328 0.32655 0.25000 1.00000
  Ge1 Ge 0.38213 0.76425 0.95717 1.00000
  Ge2 Ge 0.89316 0.78633 0.25000 1.00000
  Ge3 Ge 0.38213 0.76425 0.54283 1.00000
  Ge4 Ge 0.61787 0.23575 0.45717 1.00000
  Ge5 Ge 0.10684 0.21367 0.75000 1.00000
  Ge6 Ge 0.61787 0.23575 0.04283 1.00000
  Pt1 Pt 0.79966 0.59931 0.43384 1.00000
  Pt2 Pt 0.20034 0.40069 0.93384 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  Pt5 Pt 0.44435 0.88869 0.14191 1.00000
  Pt6 Pt 0.55565 0.11131 0.85809 1.00000
  Pt7 Pt 0.55565 0.11131 0.64191 1.00000
  Pt8 Pt 0.79966 0.59931 0.06616 1.00000
  Pt9 Pt 0.20034 0.40069 0.56616 1.00000
  Pt10 Pt 0.44435 0.88869 0.35809 1.00000
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