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V6Si5

Alexandria ALEX

Alex-ID: agm005247749 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
V6Si5
Alex-ID
agm005247749
Elements
2
Sites
22
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.72
ų
Cell a
8.8132
Å
Cell b
8.8132
Å
Cell c
8.8132
Å
α angle
147.44
°
β angle
125.73
°
γ angle
64.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Si5
V
12.00 · 54.5%
Si
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-173.7307
eV
Raw total energy
-173.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
13.4437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_15_spg71

Decomposition

VSi2 V5Si3

Computed at

2023-05-09 07:27:50.219069

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: agm005247749).

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 agm005247749
data_agm005247749
_cell_length_a     8.81323
_cell_length_b     8.81323
_cell_length_c     8.81323
_cell_angle_alpha  147.43854
_cell_angle_beta   125.72855
_cell_angle_gamma  64.73786
_cell_volume       295.71765
_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 0.65114 0.65114 0.00000 1.00000
  V2 V 0.34886 0.34886 0.00000 1.00000
  V3 V 0.00000 0.75279 0.75279 1.00000
  V4 V 0.00000 0.24721 0.24721 1.00000
  V5 V 0.50000 0.00000 0.00000 1.00000
  V6 V 0.00000 0.50000 0.00000 1.00000
  V7 V 0.00000 0.00000 0.50000 1.00000
  V8 V 0.50000 0.50000 0.50000 1.00000
  V9 V 0.63101 0.91233 0.71868 1.00000
  V10 V 0.19366 0.91233 0.28132 1.00000
  V11 V 0.80634 0.08767 0.71868 1.00000
  V12 V 0.36899 0.08767 0.28132 1.00000
  Si1 Si 0.83319 0.83319 0.00000 1.00000
  Si2 Si 0.16681 0.16681 0.00000 1.00000
  Si3 Si 0.28724 0.78724 0.50000 1.00000
  Si4 Si 0.71276 0.21276 0.50000 1.00000
  Si5 Si 0.50000 0.74168 0.24168 1.00000
  Si6 Si 0.50000 0.25832 0.75832 1.00000
  Si7 Si 0.29686 0.60442 0.69244 1.00000
  Si8 Si 0.91197 0.60442 0.30756 1.00000
  Si9 Si 0.08803 0.39558 0.69244 1.00000
  Si10 Si 0.70314 0.39558 0.30756 1.00000
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