Navigation

HEAS Data Platform · Materials Science Database

Nb2SiTe4

Alexandria ALEX

Alex-ID: agm005290495 · Space group: P-1 (#2)

Basic Information

Formula
Nb2SiTe4
Alex-ID
agm005290495
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.49
ų
Cell a
6.6062
Å
Cell b
6.9610
Å
Cell c
8.8709
Å
α angle
94.77
°
β angle
73.92
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SiTe4
Nb
4.00 · 28.6%
Si
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-80.4689
eV
Raw total energy
-80.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
2.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1831_spg2

Decomposition

Nb2SiTe4

Computed at

2023-05-06 23:16:17.017281

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: agm005290495).

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 agm005290495
data_agm005290495
_cell_length_a     6.60616
_cell_length_b     6.96098
_cell_length_c     8.87088
_cell_angle_alpha  94.77140
_cell_angle_beta   73.92059
_cell_angle_gamma  89.95876
_cell_volume       390.49273
_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 0.21895 0.75829 0.08482 1.00000
  Nb2 Nb 0.78105 0.24171 0.91518 1.00000
  Nb3 Nb 0.28176 0.24087 0.91446 1.00000
  Nb4 Nb 0.71824 0.75913 0.08554 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.37589 0.93160 0.33026 1.00000
  Te2 Te 0.93405 0.13002 0.17931 1.00000
  Te3 Te 0.06595 0.86998 0.82069 1.00000
  Te4 Te 0.62411 0.06840 0.66974 1.00000
  Te5 Te 0.12240 0.36047 0.66993 1.00000
  Te6 Te 0.43313 0.41131 0.17961 1.00000
  Te7 Te 0.56687 0.58869 0.82039 1.00000
  Te8 Te 0.87760 0.63953 0.33007 1.00000
Get direct link