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V2In2Si

Alexandria ALEX

Alex-ID: agm003020004 · Space group: P4/mbm (#127)

Basic Information

Formula
V2In2Si
Alex-ID
agm003020004
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.41
ų
Cell a
6.2901
Å
Cell b
6.2901
Å
Cell c
4.4588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2In2Si
Si
2.00 · 20.0%
In
4.00 · 40.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3693
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-57.9800
eV
Raw total energy
-57.9800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8756
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

V3Si V5Si3 In

Computed at

2020-07-08 02:30:14

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: agm003020004).

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 agm003020004
data_agm003020004
_cell_length_a     6.29011
_cell_length_b     6.29011
_cell_length_c     4.45875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.41257
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  In1 In 0.16500 0.66500 0.50000 1.00000
  In2 In 0.66500 0.83500 0.50000 1.00000
  In3 In 0.83500 0.33500 0.50000 1.00000
  In4 In 0.33500 0.16500 0.50000 1.00000
  V1 V 0.35597 0.85597 0.00000 1.00000
  V2 V 0.85597 0.64403 0.00000 1.00000
  V3 V 0.64403 0.14403 0.00000 1.00000
  V4 V 0.14403 0.35597 0.00000 1.00000
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