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CsEr(GeCl4)2

Alexandria ALEX

Alex-ID: agm004898653 · Space group: P-1 (#2)

Basic Information

Formula
CsEr(GeCl4)2
Alex-ID
agm004898653
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
425.77
ų
Cell a
7.5385
Å
Cell b
6.3630
Å
Cell c
9.3793
Å
α angle
96.78
°
β angle
94.61
°
γ angle
72.57
°

Composition

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

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.8936
eV/atom
Corrected total energy
-47.4075
eV
Raw total energy
-47.4075
eV

Electronic Structure

Indirect band gap
3.3851
eV
Direct band gap
3.4299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_478_spg2

Decomposition

CsGeCl3 ErCl3 GeCl2

Computed at

2023-01-08 11:38:40.060876

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: agm004898653).

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 agm004898653
data_agm004898653
_cell_length_a     7.53852
_cell_length_b     6.36297
_cell_length_c     9.37933
_cell_angle_alpha  96.77552
_cell_angle_beta   94.61070
_cell_angle_gamma  72.57300
_cell_volume       425.77089
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.34075 0.39600 0.82247 1.00000
  Ge2 Ge 0.65925 0.60400 0.17753 1.00000
  Cl1 Cl 0.25194 0.77757 0.17215 1.00000
  Cl2 Cl 0.73021 0.96094 0.15627 1.00000
  Cl3 Cl 0.99803 0.35476 0.17691 1.00000
  Cl4 Cl 0.74806 0.22243 0.82785 1.00000
  Cl5 Cl 0.26979 0.03906 0.84373 1.00000
  Cl6 Cl 0.00197 0.64524 0.82309 1.00000
  Cl7 Cl 0.67247 0.64782 0.42129 1.00000
  Cl8 Cl 0.32753 0.35218 0.57871 1.00000
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