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NbTe2Au

Alexandria ALEX

Alex-ID: agm005779275 · Space group: P2_1/c (#14)

Basic Information

Formula
NbTe2Au
Alex-ID
agm005779275
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
430.30
ų
Cell a
6.5729
Å
Cell b
8.3424
Å
Cell c
8.6100
Å
α angle
114.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTe2Au
Nb
4.00 · 25.0%
Te
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-81.5541
eV
Raw total energy
-81.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
10.5325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_162_spg14

Decomposition

NbTe2 Au

Computed at

2023-07-12 07:51:57.536513

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: agm005779275).

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 agm005779275
data_agm005779275
_cell_length_a     6.57285
_cell_length_b     8.34237
_cell_length_c     8.60999
_cell_angle_alpha  114.29504
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.30242
_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 0.45184 0.17358 0.46061 1.00000
  Nb2 Nb 0.95184 0.32642 0.53939 1.00000
  Nb3 Nb 0.54816 0.82642 0.53939 1.00000
  Nb4 Nb 0.04816 0.67358 0.46061 1.00000
  Te1 Te 0.71446 0.10242 0.17823 1.00000
  Te2 Te 0.21446 0.39758 0.82177 1.00000
  Te3 Te 0.28554 0.89758 0.82177 1.00000
  Te4 Te 0.78554 0.60242 0.17823 1.00000
  Te5 Te 0.80862 0.67571 0.72938 1.00000
  Te6 Te 0.30862 0.82429 0.27062 1.00000
  Te7 Te 0.19138 0.32429 0.27062 1.00000
  Te8 Te 0.69138 0.17571 0.72938 1.00000
  Au1 Au 0.63247 0.44756 0.36821 1.00000
  Au2 Au 0.13247 0.05244 0.63179 1.00000
  Au3 Au 0.36753 0.55244 0.63179 1.00000
  Au4 Au 0.86753 0.94756 0.36821 1.00000
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