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HEAS Data Platform · Materials Science Database

V5Si5Ni

Alexandria ALEX

Alex-ID: agm003672786 · Space group: C2/m (#12)

Basic Information

Formula
V5Si5Ni
Alex-ID
agm003672786
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.85
ų
Cell a
4.4308
Å
Cell b
5.0253
Å
Cell c
7.8482
Å
α angle
98.23
°
β angle
90.00
°
γ angle
116.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Si5Ni
V
5.00 · 45.5%
Si
5.00 · 45.5%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4662
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-79.4333
eV
Raw total energy
-79.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_39_spg12

Decomposition

SiNi VSi2 V5Si3

Computed at

2022-04-09 17:38:43.692692

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: agm003672786).

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 agm003672786
data_agm003672786
_cell_length_a     4.43080
_cell_length_b     5.02534
_cell_length_c     7.84818
_cell_angle_alpha  98.22672
_cell_angle_beta   90.00000
_cell_angle_gamma  116.15784
_cell_volume       154.84622
_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 0.70886 0.41772 0.41904 1.00000
  V2 V 0.56973 0.13946 0.69563 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.43027 0.86054 0.30437 1.00000
  V5 V 0.29114 0.58228 0.58096 1.00000
  Si1 Si 0.82875 0.65750 0.17330 1.00000
  Si2 Si 0.85172 0.70344 0.73574 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.14828 0.29656 0.26426 1.00000
  Si5 Si 0.17125 0.34250 0.82670 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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