Navigation

HEAS Data Platform · Materials Science Database

RbGeBiSe4

Alexandria ALEX

Alex-ID: agm005048643 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbGeBiSe4
Alex-ID
agm005048643
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
452.68
ų
Cell a
6.9198
Å
Cell b
7.2079
Å
Cell c
9.5565
Å
α angle
90.00
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeBiSe4
Rb
2.00 · 14.3%
Ge
2.00 · 14.3%
Bi
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.5730
eV/atom
Corrected total energy
-54.8782
eV
Raw total energy
-54.8782
eV

Electronic Structure

Indirect band gap
1.2503
eV
Direct band gap
1.2828
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_677_spg11

Decomposition

Rb2Ge2Se5 Bi2Se3

Computed at

2022-07-31 21:17:23.241671

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: agm005048643).

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 agm005048643
data_agm005048643
_cell_length_a     6.91979
_cell_length_b     7.20795
_cell_length_c     9.55650
_cell_angle_alpha  90.00000
_cell_angle_beta   108.24915
_cell_angle_gamma  90.00000
_cell_volume       452.68069
_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 0.73904 0.75000 0.93881 1.00000
  Rb2 Rb 0.26096 0.25000 0.06119 1.00000
  Ge1 Ge 0.22299 0.75000 0.33029 1.00000
  Ge2 Ge 0.77701 0.25000 0.66971 1.00000
  Bi1 Bi 0.77128 0.75000 0.45674 1.00000
  Bi2 Bi 0.22872 0.25000 0.54326 1.00000
  Se1 Se 0.00826 0.50595 0.71084 1.00000
  Se2 Se 0.99174 0.00595 0.28916 1.00000
  Se3 Se 0.99174 0.49405 0.28916 1.00000
  Se4 Se 0.00826 0.99405 0.71084 1.00000
  Se5 Se 0.42738 0.75000 0.17401 1.00000
  Se6 Se 0.57262 0.25000 0.82599 1.00000
  Se7 Se 0.43839 0.75000 0.57766 1.00000
  Se8 Se 0.56161 0.25000 0.42234 1.00000
Get direct link