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GeTe3I

Alexandria ALEX

Alex-ID: agm003718643 · Space group: P1 (#1)

Basic Information

Formula
GeTe3I
Alex-ID
agm003718643
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.12
ų
Cell a
7.8114
Å
Cell b
7.7985
Å
Cell c
6.3744
Å
α angle
104.77
°
β angle
87.21
°
γ angle
80.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTe3I
Ge
2.00 · 20.0%
Te
6.00 · 60.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-30.9828
eV
Raw total energy
-30.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
1.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5865_spg1

Decomposition

GeTe Te GeI2

Computed at

2022-04-16 00:10:20.532421

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: agm003718643).

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 agm003718643
data_agm003718643
_cell_length_a     7.81140
_cell_length_b     7.79854
_cell_length_c     6.37439
_cell_angle_alpha  104.77490
_cell_angle_beta   87.20508
_cell_angle_gamma  80.08979
_cell_volume       368.11591
_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 0.20544 0.90215 0.63890 1.00000
  Ge2 Ge 0.60635 0.54712 0.19902 1.00000
  Te1 Te 0.38761 0.31303 0.27538 1.00000
  Te2 Te 0.32319 0.81783 0.20179 1.00000
  Te3 Te 0.08896 0.59903 0.37739 1.00000
  Te4 Te 0.86088 0.06110 0.60285 1.00000
  Te5 Te 0.91557 0.45846 0.70982 1.00000
  Te6 Te 0.64457 0.70954 0.62951 1.00000
  I1 I 0.37285 0.29297 0.76709 1.00000
  I2 I 0.85081 0.06267 0.10596 1.00000
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