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Zr5V5Si6

Alexandria ALEX

Alex-ID: agm005242857 · Space group: Amm2 (#38)

Basic Information

Formula
Zr5V5Si6
Alex-ID
agm005242857
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
256.77
ų
Cell a
7.5507
Å
Cell b
7.5507
Å
Cell c
5.1193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5V5Si6
Zr
5.00 · 31.3%
V
5.00 · 31.3%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.6928
eV/atom
Corrected total energy
-131.9572
eV
Raw total energy
-131.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.0064
Total magnetisation
0.9220
μB

Additional Information

Prototype ID

A5B5C6_1_spg38

Decomposition

Zr2V3Si4 ZrVSi ZrSi

Computed at

2023-05-07 10:43:49.671088

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: agm005242857).

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 agm005242857
data_agm005242857
_cell_length_a     7.55068
_cell_length_b     7.55068
_cell_length_c     5.11933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.38724
_cell_volume       256.77126
_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
  Zr1 Zr 0.75513 0.99988 0.50000 1.00000
  Zr2 Zr 0.99988 0.75513 0.50000 1.00000
  Zr3 Zr 0.73967 0.73967 0.00000 1.00000
  Zr4 Zr 0.23921 0.00088 0.00000 1.00000
  Zr5 Zr 0.00088 0.23921 0.00000 1.00000
  V1 V 0.33270 0.66793 0.25093 1.00000
  V2 V 0.66793 0.33270 0.25093 1.00000
  V3 V 0.66793 0.33270 0.74907 1.00000
  V4 V 0.33270 0.66793 0.74907 1.00000
  V5 V 0.27018 0.27018 0.50000 1.00000
  Si1 Si 0.59047 0.59047 0.50000 1.00000
  Si2 Si 0.39991 0.00941 0.50000 1.00000
  Si3 Si 0.00941 0.39991 0.50000 1.00000
  Si4 Si 0.39982 0.39982 0.00000 1.00000
  Si5 Si 0.59407 0.00070 0.00000 1.00000
  Si6 Si 0.00070 0.59407 0.00000 1.00000
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