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Nb8In6S

Alexandria ALEX

Alex-ID: agm072708962 · Space group: R-3 (#148)

Basic Information

Formula
Nb8In6S
Alex-ID
agm072708962
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
295.80
ų
Cell a
6.9914
Å
Cell b
6.9914
Å
Cell c
6.9914
Å
α angle
70.92
°
β angle
70.92
°
γ angle
70.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8In6S
Nb
8.00 · 53.3%
In
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.0652
eV/atom
Corrected total energy
-102.2817
eV
Raw total energy
-101.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nb14S5 Nb7In In

Computed at

2024-10-11 19:58:31.310552

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: agm072708962).

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 agm072708962
data_agm072708962
_cell_length_a     6.99137
_cell_length_b     6.99137
_cell_length_c     6.99137
_cell_angle_alpha  70.91888
_cell_angle_beta   70.91888
_cell_angle_gamma  70.91888
_cell_volume       295.80440
_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 0.26074 0.26074 0.26074 1.00000
  Nb2 Nb 0.73926 0.73926 0.73926 1.00000
  Nb3 Nb 0.88299 0.05459 0.35494 1.00000
  Nb4 Nb 0.35494 0.88299 0.05459 1.00000
  Nb5 Nb 0.05459 0.35494 0.88299 1.00000
  Nb6 Nb 0.11701 0.94541 0.64506 1.00000
  Nb7 Nb 0.64506 0.11701 0.94541 1.00000
  Nb8 Nb 0.94541 0.64506 0.11701 1.00000
  In1 In 0.16341 0.61863 0.44975 1.00000
  In2 In 0.44975 0.16341 0.61863 1.00000
  In3 In 0.61863 0.44975 0.16341 1.00000
  In4 In 0.83659 0.38137 0.55025 1.00000
  In5 In 0.55025 0.83659 0.38137 1.00000
  In6 In 0.38137 0.55025 0.83659 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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