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RbEr(GeCl4)2

Alexandria ALEX

Alex-ID: agm004898536 · Space group: P-1 (#2)

Basic Information

Formula
RbEr(GeCl4)2
Alex-ID
agm004898536
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.41
ų
Cell a
7.0269
Å
Cell b
6.3125
Å
Cell c
9.3458
Å
α angle
92.11
°
β angle
87.30
°
γ angle
83.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEr(GeCl4)2
Rb
1.00 · 8.3%
Er
1.00 · 8.3%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.8724
eV/atom
Corrected total energy
-47.2643
eV
Raw total energy
-47.2643
eV

Electronic Structure

Indirect band gap
3.6648
eV
Direct band gap
3.7740
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

RbErGeCl6 GeCl2

Computed at

2022-12-23 08:41:36.330817

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: agm004898536).

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 agm004898536
data_agm004898536
_cell_length_a     7.02688
_cell_length_b     6.31248
_cell_length_c     9.34580
_cell_angle_alpha  92.11397
_cell_angle_beta   87.29966
_cell_angle_gamma  83.93523
_cell_volume       411.40781
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.43470 0.45229 0.78704 1.00000
  Ge2 Ge 0.56530 0.54771 0.21296 1.00000
  Cl1 Cl 0.18895 0.78931 0.18944 1.00000
  Cl2 Cl 0.69657 0.78108 0.03926 1.00000
  Cl3 Cl 0.87593 0.27917 0.21203 1.00000
  Cl4 Cl 0.81105 0.21069 0.81056 1.00000
  Cl5 Cl 0.30343 0.21892 0.96074 1.00000
  Cl6 Cl 0.12407 0.72083 0.78797 1.00000
  Cl7 Cl 0.63085 0.72770 0.41777 1.00000
  Cl8 Cl 0.36915 0.27230 0.58223 1.00000
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