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V5Si3B

Alexandria ALEX

Alex-ID: agm005269876 · Space group: P6_3/mcm (#193)

Basic Information

Formula
V5Si3B
Alex-ID
agm005269876
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
217.11
ų
Cell a
7.2005
Å
Cell b
7.2005
Å
Cell c
4.8354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Si3B
V
10.00 · 55.6%
Si
6.00 · 33.3%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.6448
eV/atom
Corrected total energy
-148.6845
eV
Raw total energy
-148.6845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.4267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

V10Si6B VSi2 VB

Computed at

2023-05-07 12:17:33.224368

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: agm005269876).

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 agm005269876
data_agm005269876
_cell_length_a     7.20047
_cell_length_b     7.20047
_cell_length_c     4.83540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.11234
_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 0.66667 0.33333 0.50000 1.00000
  V2 V 0.33333 0.66667 0.50000 1.00000
  V3 V 0.33333 0.66667 0.00000 1.00000
  V4 V 0.66667 0.33333 0.00000 1.00000
  V5 V 0.24741 0.24741 0.75000 1.00000
  V6 V 0.00000 0.75259 0.75000 1.00000
  V7 V 0.75259 0.00000 0.75000 1.00000
  V8 V 0.75259 0.75259 0.25000 1.00000
  V9 V 0.00000 0.24741 0.25000 1.00000
  V10 V 0.24741 0.00000 0.25000 1.00000
  Si1 Si 0.59823 0.59823 0.75000 1.00000
  Si2 Si 0.00000 0.40177 0.75000 1.00000
  Si3 Si 0.40177 0.00000 0.75000 1.00000
  Si4 Si 0.40177 0.40177 0.25000 1.00000
  Si5 Si 0.00000 0.59823 0.25000 1.00000
  Si6 Si 0.59823 0.00000 0.25000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
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