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Zr12VSn6

Alexandria ALEX

Alex-ID: agm003689779 · Space group: R-3 (#148)

Basic Information

Formula
Zr12VSn6
Alex-ID
agm003689779
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.97
ų
Cell a
7.9266
Å
Cell b
7.9266
Å
Cell c
7.9266
Å
α angle
100.05
°
β angle
100.05
°
γ angle
100.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12VSn6
Zr
12.00 · 63.2%
V
1.00 · 5.3%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4916
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-135.4613
eV
Raw total energy
-135.4613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7049
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

Zr5Sn3 Zr V

Computed at

2022-04-13 08:29:08.297248

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: agm003689779).

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 agm003689779
data_agm003689779
_cell_length_a     7.92665
_cell_length_b     7.92665
_cell_length_c     7.92665
_cell_angle_alpha  100.04840
_cell_angle_beta   100.04840
_cell_angle_gamma  100.04840
_cell_volume       471.97423
_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 0.78862 0.59348 0.47487 1.00000
  Zr2 Zr 0.47487 0.78862 0.59348 1.00000
  Zr3 Zr 0.59348 0.47487 0.78862 1.00000
  Zr4 Zr 0.21138 0.40652 0.52513 1.00000
  Zr5 Zr 0.52513 0.21138 0.40652 1.00000
  Zr6 Zr 0.40652 0.52513 0.21138 1.00000
  Zr7 Zr 0.05113 0.01562 0.32508 1.00000
  Zr8 Zr 0.98438 0.67492 0.94887 1.00000
  Zr9 Zr 0.67492 0.94887 0.98438 1.00000
  Zr10 Zr 0.94887 0.98438 0.67492 1.00000
  Zr11 Zr 0.01562 0.32508 0.05113 1.00000
  Zr12 Zr 0.32508 0.05113 0.01562 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66863 0.88829 0.33330 1.00000
  Sn2 Sn 0.66670 0.33137 0.11171 1.00000
  Sn3 Sn 0.11171 0.66670 0.33137 1.00000
  Sn4 Sn 0.33137 0.11171 0.66670 1.00000
  Sn5 Sn 0.33330 0.66863 0.88829 1.00000
  Sn6 Sn 0.88829 0.33330 0.66863 1.00000
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