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VSiH6

Alexandria ALEX

Alex-ID: agm071213636 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
VSiH6
Alex-ID
agm071213636
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
428.92
ų
Cell a
7.5415
Å
Cell b
7.5415
Å
Cell c
7.5415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSiH6
V
4.00 · 12.5%
Si
4.00 · 12.5%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.4177
eV/atom
Formation energy
0.2008
eV/atom
Corrected total energy
-129.4936
eV
Raw total energy
-129.4936
eV

Electronic Structure

Indirect band gap
0.6512
eV
Direct band gap
0.6961
eV
DOS at Fermi level
-0.3553
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SiH20 V5Si3H VSi2

Computed at

2024-10-22 01:12:29.888648

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: agm071213636).

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 agm071213636
data_agm071213636
_cell_length_a     7.54154
_cell_length_b     7.54154
_cell_length_c     7.54154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.92311
_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
  V1 V 0.62500 0.62500 0.62500 1.00000
  V2 V 0.87500 0.37500 0.12500 1.00000
  V3 V 0.37500 0.12500 0.87500 1.00000
  V4 V 0.12500 0.87500 0.37500 1.00000
  Si1 Si 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.37500 0.87500 0.62500 1.00000
  Si3 Si 0.87500 0.62500 0.37500 1.00000
  Si4 Si 0.62500 0.37500 0.87500 1.00000
  H1 H 0.48866 0.29489 0.01657 1.00000
  H2 H 0.01134 0.70511 0.51657 1.00000
  H3 H 0.51134 0.79489 0.48343 1.00000
  H4 H 0.98866 0.20511 0.98343 1.00000
  H5 H 0.01657 0.48866 0.29489 1.00000
  H6 H 0.51657 0.01134 0.70511 1.00000
  H7 H 0.48343 0.51134 0.79489 1.00000
  H8 H 0.98343 0.98866 0.20511 1.00000
  H9 H 0.29489 0.01657 0.48866 1.00000
  H10 H 0.70511 0.51657 0.01134 1.00000
  H11 H 0.79489 0.48343 0.51134 1.00000
  H12 H 0.20511 0.98343 0.98866 1.00000
  H13 H 0.54489 0.23866 0.73343 1.00000
  H14 H 0.95511 0.76134 0.23343 1.00000
  H15 H 0.04489 0.26134 0.26657 1.00000
  H16 H 0.45511 0.73866 0.76657 1.00000
  H17 H 0.73866 0.76657 0.45511 1.00000
  H18 H 0.26134 0.26657 0.04489 1.00000
  H19 H 0.76134 0.23343 0.95511 1.00000
  H20 H 0.23866 0.73343 0.54489 1.00000
  H21 H 0.26657 0.04489 0.26134 1.00000
  H22 H 0.76657 0.45511 0.73866 1.00000
  H23 H 0.73343 0.54489 0.23866 1.00000
  H24 H 0.23343 0.95511 0.76134 1.00000
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