Navigation

HEAS Data Platform · Materials Science Database

Rb2BeGe

Alexandria ALEX

Alex-ID: agm002803231 · Space group: I-42d (#122)

Basic Information

Formula
Rb2BeGe
Alex-ID
agm002803231
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
391.54
ų
Cell a
13.6004
Å
Cell b
13.6004
Å
Cell c
9.8471
Å
α angle
46.32
°
β angle
46.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BeGe
Be
2.00 · 25.0%
Ge
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
0.2069
eV/atom
Corrected total energy
-18.9023
eV
Raw total energy
-18.9023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3010
eV
DOS at Fermi level
2.0778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

Rb Be RbGe

Computed at

2016-12-26 04:24:36

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: agm002803231).

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 agm002803231
data_agm002803231
_cell_length_a     13.60039
_cell_length_b     13.60039
_cell_length_c     9.84714
_cell_angle_alpha  46.32428
_cell_angle_beta   46.32428
_cell_angle_gamma  90.00000
_cell_volume       391.54301
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.83916 0.12500 0.25000 1.00000
  Rb2 Rb 0.91084 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.16084 0.75000 1.00000
  Rb4 Rb 0.87500 0.08916 0.75000 1.00000
Get direct link