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Rb2CuGeCl5

Alexandria ALEX

Alex-ID: agm005149385 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CuGeCl5
Alex-ID
agm005149385
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
522.12
ų
Cell a
4.0718
Å
Cell b
9.8319
Å
Cell c
13.3309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuGeCl5
Rb
4.00 · 22.2%
Cu
2.00 · 11.1%
Ge
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-1.5587
eV/atom
Corrected total energy
-62.0207
eV
Raw total energy
-62.0207
eV

Electronic Structure

Indirect band gap
1.2717
eV
Direct band gap
1.2726
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

GeCl4 RbGeCl3 RbCl Cu

Computed at

2023-01-21 12:18:10.609096

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: agm005149385).

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 agm005149385
data_agm005149385
_cell_length_a     4.07179
_cell_length_b     9.83189
_cell_length_c     13.33094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.95074
_cell_volume       522.11599
_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 0.87677 0.75355 0.79592 1.00000
  Rb2 Rb 0.11426 0.22852 0.69489 1.00000
  Rb3 Rb 0.12323 0.24645 0.29592 1.00000
  Rb4 Rb 0.88574 0.77148 0.19489 1.00000
  Cu1 Cu 0.53308 0.06617 0.97253 1.00000
  Cu2 Cu 0.46692 0.93383 0.47253 1.00000
  Ge1 Ge 0.78888 0.57777 0.50216 1.00000
  Ge2 Ge 0.21112 0.42223 0.00216 1.00000
  Cl1 Cl 0.33649 0.67298 0.99784 1.00000
  Cl2 Cl 0.70621 0.41243 0.86532 1.00000
  Cl3 Cl 0.50714 0.01429 0.80707 1.00000
  Cl4 Cl 0.28654 0.57308 0.63900 1.00000
  Cl5 Cl 0.95813 0.91626 0.54924 1.00000
  Cl6 Cl 0.66351 0.32702 0.49784 1.00000
  Cl7 Cl 0.29379 0.58757 0.36532 1.00000
  Cl8 Cl 0.49286 0.98571 0.30707 1.00000
  Cl9 Cl 0.71346 0.42692 0.13900 1.00000
  Cl10 Cl 0.04187 0.08374 0.04924 1.00000
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