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SrGeCl4

Alexandria ALEX

Alex-ID: agm005754274 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrGeCl4
Alex-ID
agm005754274
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
400.10
ų
Cell a
8.0430
Å
Cell b
8.0444
Å
Cell c
8.0436
Å
α angle
71.71
°
β angle
71.72
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGeCl4
Sr
2.00 · 16.7%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-1.9407
eV/atom
Corrected total energy
-45.9330
eV
Raw total energy
-45.9330
eV

Electronic Structure

Indirect band gap
2.7832
eV
Direct band gap
2.7865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

GeCl2 SrCl2

Computed at

2023-08-05 00:13:06.345725

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: agm005754274).

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 agm005754274
data_agm005754274
_cell_length_a     8.04296
_cell_length_b     8.04436
_cell_length_c     8.04364
_cell_angle_alpha  71.71189
_cell_angle_beta   71.72185
_cell_angle_gamma  111.87402
_cell_volume       400.09640
_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
  Sr1 Sr 0.87499 0.62498 0.25006 1.00000
  Sr2 Sr 0.12498 0.37497 0.74994 1.00000
  Ge1 Ge 0.62498 0.87497 0.75001 1.00000
  Ge2 Ge 0.37501 0.12500 0.24999 1.00000
  Cl1 Cl 0.23399 0.67129 0.93727 1.00000
  Cl2 Cl 0.60848 0.67125 0.56274 1.00000
  Cl3 Cl 0.17125 0.10855 0.06273 1.00000
  Cl4 Cl 0.76601 0.32871 0.06274 1.00000
  Cl5 Cl 0.17122 0.73400 0.43725 1.00000
  Cl6 Cl 0.82876 0.89145 0.93726 1.00000
  Cl7 Cl 0.39154 0.32874 0.43725 1.00000
  Cl8 Cl 0.82879 0.26598 0.56276 1.00000
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