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Zr(NbTe2)4

Alexandria ALEX

Alex-ID: agm006088031 · Space group: R-3m (#166)

Basic Information

Formula
Zr(NbTe2)4
Alex-ID
agm006088031
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.20
ų
Cell a
7.6463
Å
Cell b
7.6463
Å
Cell c
8.2051
Å
α angle
90.00
°
β angle
117.77
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(NbTe2)4
Zr
1.00 · 7.7%
Nb
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-78.7513
eV
Raw total energy
-78.7513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_206_spg166

Decomposition

NbTe2 ZrTe2 Nb3Te4

Computed at

2023-08-30 23:52:13.418313

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: agm006088031).

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 agm006088031
data_agm006088031
_cell_length_a     7.64635
_cell_length_b     7.64635
_cell_length_c     8.20511
_cell_angle_alpha  89.99992
_cell_angle_beta   117.77184
_cell_angle_gamma  119.99999
_cell_volume       350.19574
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 1.00000 0.50000 1.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.50000 0.00000 1.00000 1.00000
  Te1 Te 0.50497 0.75249 0.25746 1.00000
  Te2 Te 0.49503 0.24751 0.74254 1.00000
  Te3 Te 0.49231 0.24615 0.25867 1.00000
  Te4 Te 0.98748 0.23364 0.74133 1.00000
  Te5 Te 0.50769 0.75385 0.74133 1.00000
  Te6 Te 0.98748 0.75385 0.74132 1.00000
  Te7 Te 0.01252 0.24616 0.25868 1.00000
  Te8 Te 0.01252 0.76636 0.25867 1.00000
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