Navigation

HEAS Data Platform · Materials Science Database

Nb6Si2H5

Alexandria ALEX

Alex-ID: agm073028375 · Space group: P-4m2 (#115)

Basic Information

Formula
Nb6Si2H5
Alex-ID
agm073028375
Elements
3
Sites
13
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
151.37
ų
Cell a
5.3333
Å
Cell b
5.3333
Å
Cell c
5.3217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Si2H5
Nb
6.00 · 46.2%
Si
2.00 · 15.4%
H
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
-0.2621
eV/atom
Corrected total energy
-90.8703
eV
Raw total energy
-90.8703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_233_spg115

Decomposition

NbH2 Nb5Si3H NbH

Computed at

2024-10-29 13:13:12

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: agm073028375).

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 agm073028375
data_agm073028375
_cell_length_a     5.33332
_cell_length_b     5.33332
_cell_length_c     5.32173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.37277
_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 0.25441 0.50000 0.76128 1.00000
  Nb2 Nb 0.50000 0.74559 0.23872 1.00000
  Nb3 Nb 0.74559 0.50000 0.76128 1.00000
  Nb4 Nb 0.50000 0.25441 0.23872 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.24624 1.00000
  Si2 Si 0.50000 0.00000 0.75376 1.00000
  H1 H 0.00000 0.25255 0.74937 1.00000
  H2 H 0.25255 0.00000 0.25063 1.00000
  H3 H 0.00000 0.74745 0.74937 1.00000
  H4 H 0.74745 0.00000 0.25063 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
Get direct link