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NiTeS

Alexandria ALEX

Alex-ID: agm005658349 · Space group: P2_13 (#198)

Basic Information

Formula
NiTeS
Alex-ID
agm005658349
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
217.57
ų
Cell a
6.0145
Å
Cell b
6.0145
Å
Cell c
6.0145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTeS
Ni
4.00 · 33.3%
Te
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.3932
eV/atom
Corrected total energy
-56.9309
eV
Raw total energy
-54.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1002
eV
DOS at Fermi level
7.4963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

Ni3S4 NiTe2 Te

Computed at

2023-06-18 12:02:08.058097

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: agm005658349).

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 agm005658349
data_agm005658349
_cell_length_a     6.01447
_cell_length_b     6.01447
_cell_length_c     6.01447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.56632
_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 0.02108 0.02108 0.02108 1.00000
  Ni2 Ni 0.47892 0.97892 0.52108 1.00000
  Ni3 Ni 0.52108 0.47892 0.97892 1.00000
  Ni4 Ni 0.97892 0.52108 0.47892 1.00000
  Te1 Te 0.37042 0.37042 0.37042 1.00000
  Te2 Te 0.12958 0.62958 0.87042 1.00000
  Te3 Te 0.87042 0.12958 0.62958 1.00000
  Te4 Te 0.62958 0.87042 0.12958 1.00000
  S1 S 0.61703 0.61703 0.61703 1.00000
  S2 S 0.88297 0.38297 0.11703 1.00000
  S3 S 0.11703 0.88297 0.38297 1.00000
  S4 S 0.38297 0.11703 0.88297 1.00000
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