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HEAS Data Platform · Materials Science Database

Nb2NiTe6

Alexandria ALEX

Alex-ID: agm002295752 · Space group: C2/m (#12)

Basic Information

Formula
Nb2NiTe6
Alex-ID
agm002295752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.90
ų
Cell a
3.5895
Å
Cell b
7.5651
Å
Cell c
10.0378
Å
α angle
81.76
°
β angle
79.58
°
γ angle
76.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2NiTe6
Ni
1.00 · 11.1%
Nb
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.3570
eV/atom
Corrected total energy
-47.9867
eV
Raw total energy
-47.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
2.9576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

NbNiTe5 NbNiTe2 NbTe2

Computed at

2018-10-03 19:23:20

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: agm002295752).

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 agm002295752
data_agm002295752
_cell_length_a     3.58948
_cell_length_b     7.56510
_cell_length_c     10.03784
_cell_angle_alpha  81.75577
_cell_angle_beta   79.57746
_cell_angle_gamma  76.19427
_cell_volume       258.89613
_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
  Ni1 Ni 1.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.33390 0.05563 0.27869 1.00000
  Nb2 Nb 0.66610 0.94437 0.72131 1.00000
  Te1 Te 0.79768 0.28645 0.12131 1.00000
  Te2 Te 0.20232 0.71355 0.87869 1.00000
  Te3 Te 0.33451 0.79944 0.53259 1.00000
  Te4 Te 0.00429 0.78053 0.21582 1.00000
  Te5 Te 0.99571 0.21947 0.78418 1.00000
  Te6 Te 0.66549 0.20056 0.46742 1.00000
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