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ZrVSi2

Alexandria ALEX

Alex-ID: agm002891069 · Space group: I-42d (#122)

Basic Information

Formula
ZrVSi2
Alex-ID
agm002891069
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.90
ų
Cell a
3.9120
Å
Cell b
3.9120
Å
Cell c
9.4879
Å
α angle
78.10
°
β angle
78.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrVSi2
Si
4.00 · 50.0%
Zr
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8784
eV/atom
Formation energy
0.1069
eV/atom
Corrected total energy
-56.1701
eV
Raw total energy
-56.1701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.3553
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr2V3Si4 VSi2 ZrSi

Computed at

2020-07-08 01:28:59

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: agm002891069).

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 agm002891069
data_agm002891069
_cell_length_a     3.91205
_cell_length_b     3.91205
_cell_length_c     9.48794
_cell_angle_alpha  78.10265
_cell_angle_beta   78.10265
_cell_angle_gamma  90.00000
_cell_volume       138.89606
_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 0.56624 0.12500 0.25000 1.00000
  Si2 Si 0.18376 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.43376 0.75000 1.00000
  Si4 Si 0.87500 0.81624 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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