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GeI3Cl

Alexandria ALEX

Alex-ID: agm079812271 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
GeI3Cl
Alex-ID
agm079812271
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,136.74
ų
Cell a
10.4083
Å
Cell b
10.3996
Å
Cell c
10.5019
Å
α angle
90.00
°
β angle
89.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeI3Cl
Ge
4.00 · 20.0%
I
12.00 · 60.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-53.0692
eV
Raw total energy
-53.0692
eV

Electronic Structure

Indirect band gap
2.0982
eV
Direct band gap
2.1225
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_230_spg198

Decomposition

GeI3Cl

Computed at

2025-02-02 00:55:27

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: agm079812271).

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 agm079812271
data_agm079812271
_cell_length_a     10.40829
_cell_length_b     10.39961
_cell_length_c     10.50192
_cell_angle_alpha  90.00000
_cell_angle_beta   89.76800
_cell_angle_gamma  90.00000
_cell_volume       1136.74114
_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 0.02725 0.47307 0.77338 1.00000
  Ge2 Ge 0.52723 0.02708 0.72511 1.00000
  Ge3 Ge 0.47277 0.52708 0.27489 1.00000
  Ge4 Ge 0.97275 0.97307 0.22662 1.00000
  I1 I 0.99818 0.86582 0.44243 1.00000
  I2 I 0.49883 0.63637 0.05988 1.00000
  I3 I 0.50117 0.13637 0.94012 1.00000
  I4 I 0.00182 0.36582 0.55757 1.00000
  I5 I 0.68863 0.50295 0.38452 1.00000
  I6 I 0.31137 0.00295 0.61548 1.00000
  I7 I 0.18922 0.99735 0.11636 1.00000
  I8 I 0.81078 0.49735 0.88364 1.00000
  I9 I 0.63671 0.81005 0.74950 1.00000
  I10 I 0.86254 0.18997 0.24909 1.00000
  I11 I 0.36329 0.31005 0.25050 1.00000
  I12 I 0.13746 0.68997 0.75091 1.00000
  Cl1 Cl 0.14710 0.35120 0.89029 1.00000
  Cl2 Cl 0.64835 0.14746 0.60698 1.00000
  Cl3 Cl 0.35165 0.64746 0.39302 1.00000
  Cl4 Cl 0.85290 0.85120 0.10971 1.00000
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