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In2GeCl4

Alexandria ALEX

Alex-ID: agm096189901 · Space group: Pm (#6)

Basic Information

Formula
In2GeCl4
Alex-ID
agm096189901
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
236.72
ų
Cell a
4.3770
Å
Cell b
6.0951
Å
Cell c
9.2480
Å
α angle
90.27
°
β angle
90.04
°
γ angle
106.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GeCl4
In
2.00 · 28.6%
Ge
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-1.1357
eV/atom
Corrected total energy
-23.1219
eV
Raw total energy
-23.1219
eV

Electronic Structure

Indirect band gap
2.3911
eV
Direct band gap
2.3911
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_153_spg166

Decomposition

InCl2 Ge

Computed at

2025-04-10 16:05:05

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: agm096189901).

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 agm096189901
data_agm096189901
_cell_length_a     4.37698
_cell_length_b     6.09507
_cell_length_c     9.24796
_cell_angle_alpha  90.27450
_cell_angle_beta   90.04288
_cell_angle_gamma  106.36679
_cell_volume       236.71665
_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
  In1 In 0.94766 0.75399 0.13603 1.00000
  In2 In 0.94541 0.75042 0.57941 1.00000
  Ge1 Ge 0.34203 0.22522 0.85685 1.00000
  Cl1 Cl 0.42416 0.62831 0.85712 1.00000
  Cl2 Cl 0.43369 0.66938 0.35687 1.00000
  Cl3 Cl 0.70270 0.23478 0.65917 1.00000
  Cl4 Cl 0.70437 0.23790 0.05455 1.00000
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