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Ge(I4Cl3)2

Alexandria ALEX

Alex-ID: agm072108546 · Space group: P1 (#1)

Basic Information

Formula
Ge(I4Cl3)2
Alex-ID
agm072108546
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
853.36
ų
Cell a
6.3957
Å
Cell b
9.3941
Å
Cell c
15.9699
Å
α angle
75.98
°
β angle
71.64
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(I4Cl3)2
Ge
1.00 · 6.7%
I
8.00 · 53.3%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-31.8246
eV
Raw total energy
-31.8246
eV

Electronic Structure

Indirect band gap
1.2298
eV
Direct band gap
1.2562
eV
DOS at Fermi level
-0.0102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1298_spg1

Decomposition

ICl GeCl4 I

Computed at

2024-10-05 21:55:35.839579

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: agm072108546).

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 agm072108546
data_agm072108546
_cell_length_a     6.39570
_cell_length_b     9.39411
_cell_length_c     15.96993
_cell_angle_alpha  75.98287
_cell_angle_beta   71.64063
_cell_angle_gamma  71.64386
_cell_volume       853.36424
_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
  Ge1 Ge 0.01286 0.13021 0.96486 1.00000
  I1 I 0.36840 0.92022 0.91589 1.00000
  I2 I 0.72519 0.02847 0.09496 1.00000
  I3 I 0.19411 0.77826 0.38563 1.00000
  I4 I 0.06204 0.63694 0.57928 1.00000
  I5 I 0.86849 0.41253 0.56664 1.00000
  I6 I 0.66727 0.16720 0.55057 1.00000
  I7 I 0.76710 0.25541 0.32775 1.00000
  I8 I 0.14785 0.39834 0.27333 1.00000
  Cl1 Cl 0.54675 0.06957 0.70714 1.00000
  Cl2 Cl 0.41915 0.14749 0.36369 1.00000
  Cl3 Cl 0.94611 0.62010 0.19321 1.00000
  Cl4 Cl 0.29439 0.89634 0.22675 1.00000
  Cl5 Cl 0.86930 0.23348 0.85212 1.00000
  Cl6 Cl 0.11099 0.30546 0.99818 1.00000
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