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NbTe2Ir

Alexandria ALEX

Alex-ID: agm005779295 · Space group: P2_1/c (#14)

Basic Information

Formula
NbTe2Ir
Alex-ID
agm005779295
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
405.22
ų
Cell a
6.3513
Å
Cell b
8.0685
Å
Cell c
8.6692
Å
α angle
114.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTe2Ir
Nb
4.00 · 25.0%
Te
8.00 · 50.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-106.8631
eV
Raw total energy
-106.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.7415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_162_spg14

Decomposition

NbTe4Ir NbTe2 NbIr3

Computed at

2023-07-12 07:45:23.133563

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: agm005779295).

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 agm005779295
data_agm005779295
_cell_length_a     6.35133
_cell_length_b     8.06845
_cell_length_c     8.66917
_cell_angle_alpha  114.19733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.22258
_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 0.47123 0.17793 0.47460 1.00000
  Nb2 Nb 0.97123 0.32207 0.52540 1.00000
  Nb3 Nb 0.52877 0.82207 0.52540 1.00000
  Nb4 Nb 0.02877 0.67793 0.47460 1.00000
  Te1 Te 0.72653 0.09208 0.18405 1.00000
  Te2 Te 0.22653 0.40792 0.81595 1.00000
  Te3 Te 0.27347 0.90792 0.81595 1.00000
  Te4 Te 0.77347 0.59208 0.18405 1.00000
  Te5 Te 0.76105 0.65760 0.73025 1.00000
  Te6 Te 0.26105 0.84240 0.26975 1.00000
  Te7 Te 0.23895 0.34240 0.26975 1.00000
  Te8 Te 0.73895 0.15760 0.73025 1.00000
  Ir1 Ir 0.64803 0.44256 0.38647 1.00000
  Ir2 Ir 0.14803 0.05744 0.61353 1.00000
  Ir3 Ir 0.35197 0.55744 0.61353 1.00000
  Ir4 Ir 0.85197 0.94256 0.38647 1.00000
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