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Ni2SbTe3

Alexandria ALEX

Alex-ID: agm005698140 · Space group: C2/m (#12)

Basic Information

Formula
Ni2SbTe3
Alex-ID
agm005698140
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.83
ų
Cell a
7.7489
Å
Cell b
7.7488
Å
Cell c
5.2465
Å
α angle
88.64
°
β angle
88.65
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2SbTe3
Ni
4.00 · 33.3%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.1968
eV/atom
Corrected total energy
-52.5915
eV
Raw total energy
-52.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
6.8121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_26_spg164

Decomposition

Ni2SbTe2 Sb2Te3 NiTe2

Computed at

2023-08-23 07:10:36.680781

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: agm005698140).

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 agm005698140
data_agm005698140
_cell_length_a     7.74893
_cell_length_b     7.74876
_cell_length_c     5.24651
_cell_angle_alpha  88.64230
_cell_angle_beta   88.64530
_cell_angle_gamma  60.04089
_cell_volume       272.82977
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33021 0.33019 0.25942 1.00000
  Sb2 Sb 0.66979 0.66981 0.74058 1.00000
  Te1 Te 0.17260 0.66196 0.75550 1.00000
  Te2 Te 0.66194 0.17262 0.75551 1.00000
  Te3 Te 0.17341 0.17343 0.75493 1.00000
  Te4 Te 0.33806 0.82738 0.24449 1.00000
  Te5 Te 0.82740 0.33804 0.24450 1.00000
  Te6 Te 0.82659 0.82657 0.24507 1.00000
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