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Cu2GeI6

Alexandria ALEX

Alex-ID: agm005725880 · Space group: Ibam (#72)

Basic Information

Formula
Cu2GeI6
Alex-ID
agm005725880
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
745.07
ų
Cell a
6.8316
Å
Cell b
11.0105
Å
Cell c
11.0105
Å
α angle
89.69
°
β angle
108.03
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2GeI6
Cu
4.00 · 22.2%
Ge
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-47.5774
eV
Raw total energy
-47.5774
eV

Electronic Structure

Indirect band gap
0.2670
eV
Direct band gap
0.5106
eV
DOS at Fermi level
-0.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

GeI4 GeI2 Cu3I4

Computed at

2023-07-06 23:36:38.122826

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: agm005725880).

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 agm005725880
data_agm005725880
_cell_length_a     6.83163
_cell_length_b     11.01051
_cell_length_c     11.01051
_cell_angle_alpha  89.68928
_cell_angle_beta   108.03468
_cell_angle_gamma  108.03466
_cell_volume       745.07087
_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
  Cu1 Cu 0.05804 0.32858 0.17207 1.00000
  Cu2 Cu 0.44196 0.82793 0.67142 1.00000
  Cu3 Cu 0.94197 0.67142 0.82793 1.00000
  Cu4 Cu 0.55803 0.17207 0.32858 1.00000
  Ge1 Ge 0.25000 0.75026 0.24974 1.00000
  Ge2 Ge 0.75000 0.24974 0.75026 1.00000
  I1 I 0.18229 0.17177 0.32918 1.00000
  I2 I 0.31771 0.67082 0.82823 1.00000
  I3 I 0.81771 0.82823 0.67082 1.00000
  I4 I 0.68229 0.32918 0.17177 1.00000
  I5 I 0.87940 0.23864 0.55098 1.00000
  I6 I 0.62060 0.44902 0.76136 1.00000
  I7 I 0.12060 0.76136 0.44902 1.00000
  I8 I 0.37940 0.55098 0.23864 1.00000
  I9 I 0.08882 0.26035 0.94963 1.00000
  I10 I 0.41118 0.05037 0.73965 1.00000
  I11 I 0.91118 0.73965 0.05037 1.00000
  I12 I 0.58882 0.94963 0.26035 1.00000
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