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Zr(NbTe2)4

Alexandria ALEX

Alex-ID: agm098058740 · Space group: Cm (#8)

Basic Information

Formula
Zr(NbTe2)4
Alex-ID
agm098058740
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.22
ų
Cell a
6.9642
Å
Cell b
7.6940
Å
Cell c
7.5722
Å
α angle
119.48
°
β angle
90.00
°
γ angle
89.70
°

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
0.0545
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-80.6191
eV
Raw total energy
-80.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

NbTe2 ZrTe2 Nb3Te4

Computed at

2025-06-20 00:40:24

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: agm098058740).

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 agm098058740
data_agm098058740
_cell_length_a     6.96417
_cell_length_b     7.69402
_cell_length_c     7.57220
_cell_angle_alpha  119.47529
_cell_angle_beta   90.00109
_cell_angle_gamma  89.69920
_cell_volume       353.21533
_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 0.51058 0.95487 0.97747 1.00000
  Nb1 Nb 0.01247 0.06950 0.03471 1.00000
  Nb2 Nb 0.00648 0.06483 0.53248 1.00000
  Nb3 Nb 0.98847 0.43647 0.96999 1.00000
  Nb4 Nb 0.98845 0.43645 0.46643 1.00000
  Te1 Te 0.79131 0.82834 0.65996 1.00000
  Te2 Te 0.79137 0.82839 0.16842 1.00000
  Te3 Te 0.70996 0.34493 0.67245 1.00000
  Te4 Te 0.70706 0.34991 0.17493 1.00000
  Te5 Te 0.20773 0.67295 0.83643 1.00000
  Te6 Te 0.20453 0.67308 0.33655 1.00000
  Te7 Te 0.29083 0.17017 0.82379 1.00000
  Te8 Te 0.29076 0.17011 0.34637 1.00000
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