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Rb2In2Ge5

Alexandria ALEX

Alex-ID: agm010036476 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2In2Ge5
Alex-ID
agm010036476
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.60
ų
Cell a
3.8639
Å
Cell b
4.8452
Å
Cell c
15.7870
Å
α angle
83.23
°
β angle
84.44
°
γ angle
67.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In2Ge5
Rb
2.00 · 22.2%
In
2.00 · 22.2%
Ge
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-30.0824
eV
Raw total energy
-30.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
2.3826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_492_spg2

Decomposition

RbIn4 Rb4In4Ge19 RbGe

Computed at

2024-03-26 00:58:22.366220

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: agm010036476).

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 agm010036476
data_agm010036476
_cell_length_a     3.86390
_cell_length_b     4.84517
_cell_length_c     15.78703
_cell_angle_alpha  83.22555
_cell_angle_beta   84.43583
_cell_angle_gamma  67.96195
_cell_volume       271.59916
_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 0.64974 0.88846 0.79267 1.00000
  Rb2 Rb 0.35026 0.11154 0.20733 1.00000
  In1 In 0.99991 0.62532 0.38429 1.00000
  In2 In 0.00009 0.37468 0.61571 1.00000
  Ge1 Ge 0.67787 0.17734 0.46940 1.00000
  Ge2 Ge 0.32213 0.82266 0.53060 1.00000
  Ge3 Ge 0.30352 0.43541 0.94431 1.00000
  Ge4 Ge 0.69648 0.56459 0.05569 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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