Navigation

HEAS Data Platform · Materials Science Database

Nb5AlS

Alexandria ALEX

Alex-ID: agm003759727 · Space group: C2/c (#15)

Basic Information

Formula
Nb5AlS
Alex-ID
agm003759727
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.92
ų
Cell a
5.5608
Å
Cell b
5.5608
Å
Cell c
8.2933
Å
α angle
97.59
°
β angle
97.59
°
γ angle
94.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5AlS
Nb
10.00 · 71.4%
Al
2.00 · 14.3%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-120.4608
eV
Raw total energy
-119.1338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
8.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_396_spg15

Decomposition

Nb14S5 Nb2Al Nb

Computed at

2022-04-25 10:30:40.651631

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: agm003759727).

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 agm003759727
data_agm003759727
_cell_length_a     5.56084
_cell_length_b     5.56084
_cell_length_c     8.29327
_cell_angle_alpha  97.58965
_cell_angle_beta   97.58965
_cell_angle_gamma  94.15937
_cell_volume       250.91946
_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 0.80581 0.61983 0.03120 1.00000
  Nb2 Nb 0.11137 0.61830 0.35637 1.00000
  Nb3 Nb 0.61983 0.80581 0.53120 1.00000
  Nb4 Nb 0.86315 0.13685 0.25000 1.00000
  Nb5 Nb 0.38170 0.88863 0.14363 1.00000
  Nb6 Nb 0.61830 0.11137 0.85637 1.00000
  Nb7 Nb 0.13685 0.86315 0.75000 1.00000
  Nb8 Nb 0.38017 0.19419 0.46880 1.00000
  Nb9 Nb 0.88863 0.38170 0.64363 1.00000
  Nb10 Nb 0.19419 0.38017 0.96880 1.00000
  Al1 Al 0.53554 0.46446 0.25000 1.00000
  Al2 Al 0.46446 0.53554 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
Get direct link