Navigation

HEAS Data Platform · Materials Science Database

Rb2GeIBr5

Alexandria ALEX

Alex-ID: agm005167501 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Rb2GeIBr5
Alex-ID
agm005167501
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
329.29
ų
Cell a
7.7333
Å
Cell b
7.7333
Å
Cell c
7.7333
Å
α angle
90.81
°
β angle
119.53
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GeIBr5
Rb
2.00 · 22.2%
Ge
1.00 · 11.1%
I
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.0091
eV/atom
Corrected total energy
-25.5492
eV
Raw total energy
-25.5492
eV

Electronic Structure

Indirect band gap
0.3909
eV
Direct band gap
0.3909
eV
DOS at Fermi level
0.0986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

GeBr4 RbBr GeI3Br

Computed at

2023-01-07 20:48:45.127720

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: agm005167501).

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 agm005167501
data_agm005167501
_cell_length_a     7.73330
_cell_length_b     7.73330
_cell_length_c     7.73330
_cell_angle_alpha  90.80851
_cell_angle_beta   119.53431
_cell_angle_gamma  119.53431
_cell_volume       329.28974
_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 0.50000 0.24989 0.74989 1.00000
  Rb2 Rb 0.50000 0.74989 0.24989 1.00000
  Ge1 Ge 1.00000 0.00353 0.00353 1.00000
  I1 I 0.00000 0.74983 0.74983 1.00000
  Br1 Br 0.46035 0.23318 0.23318 1.00000
  Br2 Br 0.53965 0.77283 0.77283 1.00000
  Br3 Br 0.00000 0.77283 0.23318 1.00000
  Br4 Br 0.00000 0.23318 0.77283 1.00000
  Br5 Br 0.00000 0.23488 0.23488 1.00000
Get direct link