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GeTe5I3

Alexandria ALEX

Alex-ID: agm072644375 · Space group: P1 (#1)

Basic Information

Formula
GeTe5I3
Alex-ID
agm072644375
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
404.60
ų
Cell a
4.4005
Å
Cell b
8.0796
Å
Cell c
12.6105
Å
α angle
96.71
°
β angle
114.47
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTe5I3
Ge
1.00 · 11.1%
Te
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-24.6467
eV
Raw total energy
-24.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1172_spg1

Decomposition

GeI4 Te GeI2

Computed at

2024-09-24 11:13:24.311491

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: agm072644375).

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 agm072644375
data_agm072644375
_cell_length_a     4.40054
_cell_length_b     8.07959
_cell_length_c     12.61050
_cell_angle_alpha  96.71344
_cell_angle_beta   114.46939
_cell_angle_gamma  90.25398
_cell_volume       404.59907
_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 0.17522 0.10328 0.12368 1.00000
  Te1 Te 0.49886 0.98742 0.97950 1.00000
  Te2 Te 0.24461 0.31322 0.65216 1.00000
  Te3 Te 0.70142 0.67524 0.32918 1.00000
  Te4 Te 0.08681 0.77814 0.16539 1.00000
  Te5 Te 0.85065 0.18360 0.79803 1.00000
  I1 I 0.99631 0.47345 0.97261 1.00000
  I2 I 0.96779 0.99224 0.48767 1.00000
  I3 I 0.47830 0.49341 0.49179 1.00000
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