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Rb2LiGeSb2

Alexandria ALEX

Alex-ID: agm004754754 · Space group: Ibam (#72)

Basic Information

Formula
Rb2LiGeSb2
Alex-ID
agm004754754
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
409.29
ų
Cell a
7.0444
Å
Cell b
7.0472
Å
Cell c
9.6331
Å
α angle
111.46
°
β angle
111.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiGeSb2
Rb
4.00 · 33.3%
Li
2.00 · 16.7%
Ge
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.3838
eV/atom
Corrected total energy
-38.0277
eV
Raw total energy
-38.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
3.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_34_spg72

Decomposition

Rb4Ge23 RbLi2Sb Li3Sb RbSb

Computed at

2022-07-11 08:19:17.374380

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: agm004754754).

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 agm004754754
data_agm004754754
_cell_length_a     7.04441
_cell_length_b     7.04718
_cell_length_c     9.63311
_cell_angle_alpha  111.45555
_cell_angle_beta   111.44668
_cell_angle_gamma  90.00000
_cell_volume       409.29396
_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 0.40885 0.16816 0.33632 1.00000
  Rb2 Rb 0.59115 0.83184 0.66368 1.00000
  Rb3 Rb 0.07253 0.33184 0.66368 1.00000
  Rb4 Rb 0.92747 0.66816 0.33632 1.00000
  Li1 Li 0.00000 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  Ge1 Ge 0.50000 0.75000 0.00000 1.00000
  Ge2 Ge 0.50000 0.25000 0.00000 1.00000
  Sb1 Sb 0.82657 0.09033 0.18066 1.00000
  Sb2 Sb 0.35408 0.59033 0.18066 1.00000
  Sb3 Sb 0.64592 0.40967 0.81934 1.00000
  Sb4 Sb 0.17343 0.90967 0.81934 1.00000
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