Navigation

HEAS Data Platform · Materials Science Database

Rb4Ge3Br10

Alexandria ALEX

Alex-ID: agm005583786 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb4Ge3Br10
Alex-ID
agm005583786
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
613.07
ų
Cell a
5.5708
Å
Cell b
5.5708
Å
Cell c
20.1438
Å
α angle
97.95
°
β angle
97.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ge3Br10
Rb
4.00 · 23.5%
Ge
3.00 · 17.6%
Br
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.1400
eV/atom
Corrected total energy
-53.8312
eV
Raw total energy
-53.8312
eV

Electronic Structure

Indirect band gap
0.9812
eV
Direct band gap
0.9812
eV
DOS at Fermi level
-0.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

RbGeBr3 RbBr

Computed at

2023-06-09 01:20:06.662720

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: agm005583786).

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 agm005583786
data_agm005583786
_cell_length_a     5.57082
_cell_length_b     5.57082
_cell_length_c     20.14380
_cell_angle_alpha  97.94812
_cell_angle_beta   97.94813
_cell_angle_gamma  90.00000
_cell_volume       613.07407
_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 0.56695 0.56695 0.13390 1.00000
  Rb2 Rb 0.43305 0.43305 0.86610 1.00000
  Rb3 Rb 0.30064 0.30064 0.60128 1.00000
  Rb4 Rb 0.69936 0.69936 0.39872 1.00000
  Ge1 Ge 0.14374 0.14374 0.28748 1.00000
  Ge2 Ge 0.85626 0.85626 0.71252 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14101 0.64101 0.28203 1.00000
  Br2 Br 0.07043 0.07043 0.14086 1.00000
  Br3 Br 0.64101 0.14101 0.28203 1.00000
  Br4 Br 0.85899 0.35899 0.71797 1.00000
  Br5 Br 0.35899 0.85899 0.71797 1.00000
  Br6 Br 0.92957 0.92957 0.85914 1.00000
  Br7 Br 0.21261 0.21261 0.42523 1.00000
  Br8 Br 0.78739 0.78739 0.57477 1.00000
  Br9 Br 0.00000 0.50000 0.00000 1.00000
  Br10 Br 0.50000 0.00000 0.00000 1.00000
Get direct link