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CsTm(GeCl4)2

Alexandria ALEX

Alex-ID: agm004898652 · Space group: P-1 (#2)

Basic Information

Formula
CsTm(GeCl4)2
Alex-ID
agm004898652
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.73
ų
Cell a
7.5112
Å
Cell b
6.3561
Å
Cell c
9.3622
Å
α angle
96.02
°
β angle
94.72
°
γ angle
72.68
°

Composition

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

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.8939
eV/atom
Corrected total energy
-47.3203
eV
Raw total energy
-47.3203
eV

Electronic Structure

Indirect band gap
3.4241
eV
Direct band gap
3.4388
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_478_spg2

Decomposition

CsGeCl3 TmCl3 GeCl2

Computed at

2022-12-23 10:06:10.436705

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: agm004898652).

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 agm004898652
data_agm004898652
_cell_length_a     7.51115
_cell_length_b     6.35607
_cell_length_c     9.36220
_cell_angle_alpha  96.01775
_cell_angle_beta   94.72087
_cell_angle_gamma  72.68101
_cell_volume       423.73381
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33931 0.40047 0.82354 1.00000
  Ge2 Ge 0.66069 0.59953 0.17646 1.00000
  Cl1 Cl 0.25171 0.77620 0.17274 1.00000
  Cl2 Cl 0.73131 0.95763 0.15501 1.00000
  Cl3 Cl 0.99990 0.35033 0.17503 1.00000
  Cl4 Cl 0.74829 0.22380 0.82726 1.00000
  Cl5 Cl 0.26869 0.04237 0.84499 1.00000
  Cl6 Cl 0.00010 0.64967 0.82497 1.00000
  Cl7 Cl 0.67715 0.63763 0.42047 1.00000
  Cl8 Cl 0.32285 0.36237 0.57953 1.00000
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