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Cu4GeI8

Alexandria ALEX

Alex-ID: agm097901423 · Space group: P1 (#1)

Basic Information

Formula
Cu4GeI8
Alex-ID
agm097901423
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
490.52
ų
Cell a
4.1100
Å
Cell b
10.4994
Å
Cell c
12.9065
Å
α angle
65.36
°
β angle
87.51
°
γ angle
101.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4GeI8
Cu
4.00 · 30.8%
Ge
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-34.2893
eV
Raw total energy
-34.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2362
eV
DOS at Fermi level
9.9002
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB4C8_1673_spg1

Decomposition

GeI4 GeI2 Cu3I4

Computed at

2025-06-21 08:34:57

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: agm097901423).

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 agm097901423
data_agm097901423
_cell_length_a     4.11000
_cell_length_b     10.49943
_cell_length_c     12.90650
_cell_angle_alpha  65.36136
_cell_angle_beta   87.51217
_cell_angle_gamma  101.72148
_cell_volume       490.52439
_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 0.06110 0.85770 0.06935 1.00000
  Cu2 Cu 0.92216 0.54143 0.87385 1.00000
  Cu3 Cu 0.90222 0.44074 0.71560 1.00000
  Cu4 Cu 0.29776 0.16815 0.60849 1.00000
  Ge1 Ge 0.59028 0.88107 0.95128 1.00000
  I1 I 0.46123 0.05140 0.30441 1.00000
  I2 I 0.43742 0.59370 0.98571 1.00000
  I3 I 0.05039 0.71422 0.65830 1.00000
  I4 I 0.40847 0.42333 0.59420 1.00000
  I5 I 0.51256 0.80571 0.21484 1.00000
  I6 I 0.37905 0.25123 0.38841 1.00000
  I7 I 0.77896 0.26477 0.93027 1.00000
  I8 I 0.69839 0.00654 0.70529 1.00000
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