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Te(I3N)2

Alexandria ALEX

Alex-ID: agm005236517 · Space group: P2_1/c (#14)

Basic Information

Formula
Te(I3N)2
Alex-ID
agm005236517
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
818.58
ų
Cell a
7.2926
Å
Cell b
8.4786
Å
Cell c
19.4409
Å
α angle
42.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(I3N)2
Te
2.00 · 11.1%
I
12.00 · 66.7%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.7510
eV/atom
Formation energy
0.6156
eV/atom
Corrected total energy
-45.6135
eV
Raw total energy
-45.6135
eV

Electronic Structure

Indirect band gap
0.6701
eV
Direct band gap
0.6950
eV
DOS at Fermi level
-0.6989
Total magnetisation
3.9247
μB

Additional Information

Prototype ID

AB2C6_3594_spg14

Decomposition

TeI4 IN4 I

Computed at

2023-05-07 23:14:21.967725

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: agm005236517).

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 agm005236517
data_agm005236517
_cell_length_a     7.29258
_cell_length_b     8.47855
_cell_length_c     19.44091
_cell_angle_alpha  42.92113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       818.57918
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  I1 I 0.94741 0.64884 0.30062 1.00000
  I2 I 0.55259 0.64884 0.80062 1.00000
  I3 I 0.05259 0.35116 0.69938 1.00000
  I4 I 0.44741 0.35116 0.19938 1.00000
  I5 I 0.31831 0.94896 0.92078 1.00000
  I6 I 0.18169 0.94896 0.42078 1.00000
  I7 I 0.68169 0.05104 0.07922 1.00000
  I8 I 0.81831 0.05104 0.57922 1.00000
  I9 I 0.17315 0.40909 0.93566 1.00000
  I10 I 0.32685 0.40909 0.43566 1.00000
  I11 I 0.82685 0.59091 0.06434 1.00000
  I12 I 0.67315 0.59091 0.56434 1.00000
  N1 N 0.29801 0.18139 0.76612 1.00000
  N2 N 0.20199 0.18139 0.26612 1.00000
  N3 N 0.70199 0.81861 0.23388 1.00000
  N4 N 0.79801 0.81861 0.73388 1.00000
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