Navigation

HEAS Data Platform · Materials Science Database

Rb2CrGeCl6

Alexandria ALEX

Alex-ID: agm004921933 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2CrGeCl6
Alex-ID
agm004921933
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
273.14
ų
Cell a
7.2794
Å
Cell b
7.2793
Å
Cell c
7.2870
Å
α angle
60.00
°
β angle
60.00
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrGeCl6
Rb
2.00 · 20.0%
Cr
1.00 · 10.0%
Ge
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.6780
eV/atom
Corrected total energy
-40.4794
eV
Raw total energy
-40.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.9074
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb3Cr2Cl9 RbGeCl3 Ge

Computed at

2022-07-21 23:42:20.522845

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: agm004921933).

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 agm004921933
data_agm004921933
_cell_length_a     7.27936
_cell_length_b     7.27935
_cell_length_c     7.28695
_cell_angle_alpha  59.99744
_cell_angle_beta   59.99730
_cell_angle_gamma  89.94537
_cell_volume       273.14208
_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 0.75008 0.25007 0.49985 1.00000
  Rb2 Rb 0.24993 0.74993 0.50014 1.00000
  Cr1 Cr 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24174 0.24174 0.51639 1.00000
  Cl2 Cl 0.75853 0.75822 0.00001 1.00000
  Cl3 Cl 0.24156 0.75877 0.00000 1.00000
  Cl4 Cl 0.75844 0.24122 0.00000 1.00000
  Cl5 Cl 0.24147 0.24178 0.99999 1.00000
  Cl6 Cl 0.75825 0.75825 0.48361 1.00000
Get direct link