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Rb2SrGe

Alexandria ALEX

Alex-ID: agm002833862 · Space group: I-42d (#122)

Basic Information

Formula
Rb2SrGe
Alex-ID
agm002833862
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
344.67
ų
Cell a
5.0271
Å
Cell b
5.0271
Å
Cell c
14.0945
Å
α angle
79.73
°
β angle
79.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrGe
Sr
2.00 · 25.0%
Ge
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5478
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-14.6028
eV
Raw total energy
-14.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
3.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

SrGe Rb

Computed at

2016-12-23 20:27:09

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: agm002833862).

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 agm002833862
data_agm002833862
_cell_length_a     5.02707
_cell_length_b     5.02707
_cell_length_c     14.09454
_cell_angle_alpha  79.72728
_cell_angle_beta   79.72728
_cell_angle_gamma  90.00000
_cell_volume       344.67457
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.60692 0.12500 0.25000 1.00000
  Rb2 Rb 0.14308 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.39308 0.75000 1.00000
  Rb4 Rb 0.87500 0.85692 0.75000 1.00000
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