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Ge3I5

Alexandria ALEX

Alex-ID: agm101048602 · Space group: P1 (#1)

Basic Information

Formula
Ge3I5
Alex-ID
agm101048602
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
765.54
ų
Cell a
8.0706
Å
Cell b
6.6506
Å
Cell c
16.2531
Å
α angle
94.13
°
β angle
82.60
°
γ angle
117.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3I5
Ge
6.00 · 37.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.1725
eV/atom
Corrected total energy
-45.9658
eV
Raw total energy
-45.9658
eV

Electronic Structure

Indirect band gap
1.1862
eV
Direct band gap
1.1862
eV
DOS at Fermi level
-0.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1907_spg1

Decomposition

GeI2 Ge

Computed at

2025-04-06 19:50:38

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: agm101048602).

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 agm101048602
data_agm101048602
_cell_length_a     8.07062
_cell_length_b     6.65058
_cell_length_c     16.25308
_cell_angle_alpha  94.13222
_cell_angle_beta   82.59519
_cell_angle_gamma  117.74854
_cell_volume       765.53867
_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 0.74616 0.23664 0.36249 1.00000
  Ge2 Ge 0.29947 0.78114 0.85959 1.00000
  Ge3 Ge 0.44411 0.68576 0.62841 1.00000
  Ge4 Ge 0.80346 0.37184 0.15610 1.00000
  Ge5 Ge 0.87877 0.11229 0.92356 1.00000
  Ge6 Ge 0.72235 0.93379 0.52048 1.00000
  I1 I 0.57921 0.18383 0.98509 1.00000
  I2 I 0.37116 0.75791 0.46758 1.00000
  I3 I 0.14616 0.44847 0.02082 1.00000
  I4 I 0.74832 0.52363 0.51248 1.00000
  I5 I 0.35989 0.02323 0.70976 1.00000
  I6 I 0.58605 0.68011 0.80808 1.00000
  I7 I 0.00164 0.38716 0.78557 1.00000
  I8 I 0.76529 0.96265 0.19847 1.00000
  I9 I 0.48917 0.30925 0.28436 1.00000
  I10 I 0.05879 0.60229 0.27717 1.00000
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