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Nb2Te6Ir

Alexandria ALEX

Alex-ID: agm005757473 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Te6Ir
Alex-ID
agm005757473
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.92
ų
Cell a
3.6367
Å
Cell b
9.1391
Å
Cell c
7.8840
Å
α angle
104.04
°
β angle
103.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Te6Ir
Nb
2.00 · 22.2%
Te
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-51.0153
eV
Raw total energy
-51.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

NbTe4Ir NbTe2

Computed at

2023-07-08 20:36:25.919313

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: agm005757473).

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 agm005757473
data_agm005757473
_cell_length_a     3.63671
_cell_length_b     9.13912
_cell_length_c     7.88396
_cell_angle_alpha  104.03917
_cell_angle_beta   103.33473
_cell_angle_gamma  90.00000
_cell_volume       246.91814
_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
  Nb1 Nb 0.81538 0.62006 0.63076 1.00000
  Nb2 Nb 0.18462 0.37994 0.36924 1.00000
  Te1 Te 0.32252 0.86870 0.64505 1.00000
  Te2 Te 0.99863 0.21139 0.99726 1.00000
  Te3 Te 0.62942 0.57233 0.25885 1.00000
  Te4 Te 0.00137 0.78861 0.00274 1.00000
  Te5 Te 0.67748 0.13130 0.35495 1.00000
  Te6 Te 0.37058 0.42767 0.74115 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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