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NiTe3

Alexandria ALEX

Alex-ID: agm005498096 · Space group: I4/mmm (#139)

Basic Information

Formula
NiTe3
Alex-ID
agm005498096
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.32
ų
Cell a
10.9914
Å
Cell b
10.9914
Å
Cell c
10.9914
Å
α angle
154.81
°
β angle
154.81
°
γ angle
35.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTe3
Ni
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4215
eV/atom
Formation energy
0.2588
eV/atom
Corrected total energy
-28.3474
eV
Raw total energy
-28.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
5.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

NiTe2 Te

Computed at

2023-03-20 10:10:24.866383

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: agm005498096).

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 agm005498096
data_agm005498096
_cell_length_a     10.99142
_cell_length_b     10.99142
_cell_length_c     10.99142
_cell_angle_alpha  154.80617
_cell_angle_beta   154.80617
_cell_angle_gamma  35.92890
_cell_volume       240.32006
_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 0.70765 0.70765 0.00000 1.00000
  Ni2 Ni 0.29235 0.29235 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75000 0.25000 0.50000 1.00000
  Te4 Te 0.25000 0.75000 0.50000 1.00000
  Te5 Te 0.90404 0.90404 0.00000 1.00000
  Te6 Te 0.09596 0.09596 0.00000 1.00000
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