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Rb2CuGeBr5

Alexandria ALEX

Alex-ID: agm005149196 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CuGeBr5
Alex-ID
agm005149196
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
606.76
ų
Cell a
4.2674
Å
Cell b
10.3712
Å
Cell c
14.0094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuGeBr5
Rb
4.00 · 22.2%
Cu
2.00 · 11.1%
Ge
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-1.0191
eV/atom
Corrected total energy
-56.4980
eV
Raw total energy
-56.4980
eV

Electronic Structure

Indirect band gap
1.1635
eV
Direct band gap
1.1636
eV
DOS at Fermi level
-0.0128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

RbCuBr2 RbGeBr3

Computed at

2023-01-20 03:27:20.158220

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: agm005149196).

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 agm005149196
data_agm005149196
_cell_length_a     4.26736
_cell_length_b     10.37118
_cell_length_c     14.00936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.87233
_cell_volume       606.75673
_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 0.87426 0.74852 0.80988 1.00000
  Rb2 Rb 0.11732 0.23465 0.69842 1.00000
  Rb3 Rb 0.12574 0.25148 0.30988 1.00000
  Rb4 Rb 0.88268 0.76535 0.19842 1.00000
  Cu1 Cu 0.54388 0.08776 0.95200 1.00000
  Cu2 Cu 0.45612 0.91224 0.45200 1.00000
  Ge1 Ge 0.78998 0.57996 0.51153 1.00000
  Ge2 Ge 0.21002 0.42004 0.01153 1.00000
  Br1 Br 0.34091 0.68182 0.00593 1.00000
  Br2 Br 0.70244 0.40489 0.87306 1.00000
  Br3 Br 0.50367 0.00735 0.79169 1.00000
  Br4 Br 0.28887 0.57775 0.64874 1.00000
  Br5 Br 0.94267 0.88533 0.53273 1.00000
  Br6 Br 0.65909 0.31818 0.50593 1.00000
  Br7 Br 0.29756 0.59511 0.37306 1.00000
  Br8 Br 0.49633 0.99265 0.29169 1.00000
  Br9 Br 0.71113 0.42225 0.14874 1.00000
  Br10 Br 0.05733 0.11467 0.03273 1.00000
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