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Te2I

Alexandria ALEX

Alex-ID: agm005541377 · Space group: P-1 (#2)

Basic Information

Formula
Te2I
Alex-ID
agm005541377
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.00
ų
Cell a
5.6879
Å
Cell b
5.9837
Å
Cell c
8.6749
Å
α angle
84.53
°
β angle
114.24
°
γ angle
92.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2I
Te
4.00 · 66.7%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-15.4266
eV
Raw total energy
-15.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1480
eV
DOS at Fermi level
0.5906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3040_spg63

Decomposition

Te2I

Computed at

2023-05-30 14:33:15.117962

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: agm005541377).

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 agm005541377
data_agm005541377
_cell_length_a     5.68793
_cell_length_b     5.98372
_cell_length_c     8.67492
_cell_angle_alpha  84.52543
_cell_angle_beta   114.23778
_cell_angle_gamma  92.23241
_cell_volume       267.99622
_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
  Te1 Te 0.59762 0.36056 0.23414 1.00000
  Te2 Te 0.05626 0.30866 0.11272 1.00000
  Te3 Te 0.94374 0.69134 0.88728 1.00000
  Te4 Te 0.40238 0.63944 0.76586 1.00000
  I1 I 0.35728 0.15290 0.70092 1.00000
  I2 I 0.64272 0.84710 0.29908 1.00000
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