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NiTe5

Alexandria ALEX

Alex-ID: agm005444697 · Space group: P4/mmm (#123)

Basic Information

Formula
NiTe5
Alex-ID
agm005444697
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.23
ų
Cell a
3.4708
Å
Cell b
3.4708
Å
Cell c
13.0525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTe5
Ni
1.00 · 16.7%
Te
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4066
eV/atom
Formation energy
0.2982
eV/atom
Corrected total energy
-19.7032
eV
Raw total energy
-19.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
4.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

NiTe2 Te

Computed at

2023-03-21 16:44:00.011669

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: agm005444697).

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 agm005444697
data_agm005444697
_cell_length_a     3.47077
_cell_length_b     3.47077
_cell_length_c     13.05248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.23370
_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 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.89018 1.00000
  Te2 Te 0.00000 0.00000 0.10982 1.00000
  Te3 Te 0.50000 0.50000 0.66274 1.00000
  Te4 Te 0.50000 0.50000 0.33726 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
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