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Ni4Te5

Alexandria ALEX

Alex-ID: agm005503526 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni4Te5
Alex-ID
agm005503526
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.92
ų
Cell a
7.4259
Å
Cell b
7.4259
Å
Cell c
7.4259
Å
α angle
93.89
°
β angle
93.89
°
γ angle
149.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Te5
Ni
4.00 · 44.4%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8117
eV/atom
Formation energy
0.6050
eV/atom
Corrected total energy
-33.3991
eV
Raw total energy
-33.3991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6269
Total magnetisation
2.5550
μB

Additional Information

Prototype ID

A4B5_51_spg139

Decomposition

Ni3Te4 Ni3Te2

Computed at

2023-03-19 14:08:18.111545

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: agm005503526).

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 agm005503526
data_agm005503526
_cell_length_a     7.42589
_cell_length_b     7.42589
_cell_length_c     7.42589
_cell_angle_alpha  93.89370
_cell_angle_beta   93.89370
_cell_angle_gamma  149.79021
_cell_volume       198.92432
_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 0.38409 0.00000 0.38409 1.00000
  Ni2 Ni 0.61591 0.00000 0.61591 1.00000
  Ni3 Ni 0.00000 0.61591 0.61591 1.00000
  Ni4 Ni 0.00000 0.38409 0.38409 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.32468 0.67532 0.00000 1.00000
  Te3 Te 0.67532 0.32468 0.00000 1.00000
  Te4 Te 0.67532 0.67532 0.35064 1.00000
  Te5 Te 0.32468 0.32468 0.64936 1.00000
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