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Ni5Te

Alexandria ALEX

Alex-ID: agm003198352 · Space group: C2/m (#12)

Basic Information

Formula
Ni5Te
Alex-ID
agm003198352
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.94
ų
Cell a
4.4527
Å
Cell b
4.4527
Å
Cell c
5.2060
Å
α angle
73.17
°
β angle
73.17
°
γ angle
49.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Te
Ni
5.00 · 83.3%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-31.9279
eV
Raw total energy
-31.9279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
8.1261
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

Ni3Te2 Ni

Computed at

2021-12-03 03:52:04.384624

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: agm003198352).

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 agm003198352
data_agm003198352
_cell_length_a     4.45272
_cell_length_b     4.45272
_cell_length_c     5.20600
_cell_angle_alpha  73.16585
_cell_angle_beta   73.16585
_cell_angle_gamma  49.08108
_cell_volume       73.93726
_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 0.97182 0.97182 0.06910 1.00000
  Ni2 Ni 0.30552 0.30552 0.38877 1.00000
  Ni3 Ni 0.63940 0.63940 0.70866 1.00000
  Ni4 Ni 0.63420 0.63420 0.23438 1.00000
  Ni5 Ni 0.97680 0.97680 0.54353 1.00000
  Te1 Te 0.30559 0.30559 0.88889 1.00000
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