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Nb2GeTe

Alexandria ALEX

Alex-ID: agm002833741 · Space group: I-42d (#122)

Basic Information

Formula
Nb2GeTe
Alex-ID
agm002833741
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.68
ų
Cell a
4.1458
Å
Cell b
4.1458
Å
Cell c
10.0755
Å
α angle
78.13
°
β angle
78.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GeTe
Nb
4.00 · 50.0%
Te
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7770
eV/atom
Formation energy
0.2809
eV/atom
Corrected total energy
-53.5500
eV
Raw total energy
-53.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.9213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Nb3Te4 Nb2GeTe4 Nb5Ge3

Computed at

2016-12-30 21:00:33

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: agm002833741).

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 agm002833741
data_agm002833741
_cell_length_a     4.14579
_cell_length_b     4.14579
_cell_length_c     10.07551
_cell_angle_alpha  78.12743
_cell_angle_beta   78.12743
_cell_angle_gamma  90.00000
_cell_volume       165.68129
_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 0.61563 0.12500 0.25000 1.00000
  Nb2 Nb 0.13437 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.38437 0.75000 1.00000
  Nb4 Nb 0.87500 0.86563 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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