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Te(NCl3)2

Alexandria ALEX

Alex-ID: agm005502818 · Space group: Fm-3m (#225)

Basic Information

Formula
Te(NCl3)2
Alex-ID
agm005502818
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
306.79
ų
Cell a
7.5704
Å
Cell b
7.5704
Å
Cell c
7.5704
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(NCl3)2
Te
1.00 · 11.1%
N
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
1.2078
eV/atom
Formation energy
0.3970
eV/atom
Corrected total energy
-22.9971
eV
Raw total energy
-22.9971
eV

Electronic Structure

Indirect band gap
0.8633
eV
Direct band gap
0.8959
eV
DOS at Fermi level
-0.5020
Total magnetisation
5.8686
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

NCl TeCl4

Computed at

2023-03-19 14:07:17.880753

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: agm005502818).

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 agm005502818
data_agm005502818
_cell_length_a     7.57043
_cell_length_b     7.57043
_cell_length_c     7.57043
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       306.79431
_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
  N1 N 0.75000 0.75000 0.75000 1.00000
  N2 N 0.25000 0.25000 0.25000 1.00000
  Cl1 Cl 0.22129 0.77871 0.77871 1.00000
  Cl2 Cl 0.22129 0.22129 0.77871 1.00000
  Cl3 Cl 0.22129 0.77871 0.22129 1.00000
  Cl4 Cl 0.77871 0.22129 0.22129 1.00000
  Cl5 Cl 0.77871 0.77871 0.22129 1.00000
  Cl6 Cl 0.77871 0.22129 0.77871 1.00000
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