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V2SiHg2

Alexandria ALEX

Alex-ID: agm003020003 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
V2SiHg2
Alex-ID
agm003020003
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
190.57
ų
Cell a
7.9467
Å
Cell b
7.9467
Å
Cell c
3.0178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2SiHg2
Si
2.00 · 20.0%
Hg
4.00 · 40.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9836
eV/atom
Formation energy
0.6561
eV/atom
Corrected total energy
-42.2028
eV
Raw total energy
-42.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

V3Si V5Si3 Hg

Computed at

2020-07-08 02:19:07

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: agm003020003).

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 agm003020003
data_agm003020003
_cell_length_a     7.94667
_cell_length_b     7.94667
_cell_length_c     3.01775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.56987
_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
  Hg1 Hg 0.29624 0.79624 0.00000 1.00000
  Hg2 Hg 0.79624 0.70376 0.00000 1.00000
  Hg3 Hg 0.70376 0.20376 0.00000 1.00000
  Hg4 Hg 0.20376 0.29624 0.00000 1.00000
  V1 V 0.08663 0.58663 0.50000 1.00000
  V2 V 0.58663 0.91337 0.50000 1.00000
  V3 V 0.91337 0.41337 0.50000 1.00000
  V4 V 0.41337 0.08663 0.50000 1.00000
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