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Nb4SiH2

Alexandria ALEX

Alex-ID: agm003458045 · Space group: Fdd2 (#43)

Basic Information

Formula
Nb4SiH2
Alex-ID
agm003458045
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
193.61
ų
Cell a
6.5286
Å
Cell b
6.5286
Å
Cell c
6.2993
Å
α angle
102.93
°
β angle
102.92
°
γ angle
124.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4SiH2
Nb
8.00 · 57.1%
Si
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.2142
eV/atom
Corrected total energy
-107.3619
eV
Raw total energy
-107.3619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1194
eV
DOS at Fermi level
4.6385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1036_spg15

Decomposition

Nb3H2 Nb5Si3 NbH

Computed at

2022-02-17 17:09:29.488502

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: agm003458045).

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 agm003458045
data_agm003458045
_cell_length_a     6.52860
_cell_length_b     6.52861
_cell_length_c     6.29926
_cell_angle_alpha  102.92511
_cell_angle_beta   102.91608
_cell_angle_gamma  124.64469
_cell_volume       193.60878
_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 0.93619 0.21562 0.33722 1.00000
  Nb2 Nb 0.43016 0.54949 0.28302 1.00000
  Nb3 Nb 0.87840 0.59898 0.66278 1.00000
  Nb4 Nb 0.79937 0.18005 0.78296 1.00000
  Nb5 Nb 0.39710 0.01642 0.21703 1.00000
  Nb6 Nb 0.26648 0.14715 0.71697 1.00000
  Nb7 Nb 0.46570 0.68618 0.83715 1.00000
  Nb8 Nb 0.84903 0.62855 0.16285 1.00000
  Si1 Si 0.26326 0.76326 0.50000 1.00000
  Si2 Si 0.01337 0.01337 1.00000 1.00000
  H1 H 0.67024 0.38114 0.82592 1.00000
  H2 H 0.55523 0.84432 0.17408 1.00000
  H3 H 0.63111 0.42016 0.32581 1.00000
  H4 H 0.09435 0.30531 0.67419 1.00000
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