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NbSn2Te

Alexandria ALEX

Alex-ID: agm002867321 · Space group: I-42d (#122)

Basic Information

Formula
NbSn2Te
Alex-ID
agm002867321
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
295.50
ų
Cell a
6.5960
Å
Cell b
6.5960
Å
Cell c
8.2394
Å
α angle
66.40
°
β angle
66.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSn2Te
Nb
2.00 · 25.0%
Te
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9184
eV/atom
Formation energy
0.6754
eV/atom
Corrected total energy
-37.0312
eV
Raw total energy
-37.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.4768
Total magnetisation
2.9993
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Nb3Te4 NbSn2 SnTe

Computed at

2016-12-18 19:29:26

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: agm002867321).

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 agm002867321
data_agm002867321
_cell_length_a     6.59596
_cell_length_b     6.59596
_cell_length_c     8.23935
_cell_angle_alpha  66.40484
_cell_angle_beta   66.40484
_cell_angle_gamma  90.00000
_cell_volume       295.50479
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.59268 0.12500 0.25000 1.00000
  Sn2 Sn 0.15732 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.40732 0.75000 1.00000
  Sn4 Sn 0.87500 0.84268 0.75000 1.00000
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