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Zr(Al3V2)2

Alexandria ALEX

Alex-ID: agm003662626 · Space group: I-42m (#121)

Basic Information

Formula
Zr(Al3V2)2
Alex-ID
agm003662626
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
201.00
ų
Cell a
6.5633
Å
Cell b
6.5633
Å
Cell c
6.5633
Å
α angle
90.63
°
β angle
119.64
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Al3V2)2
Zr
1.00 · 9.1%
Al
6.00 · 54.5%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4810
eV/atom
Formation energy
0.1435
eV/atom
Corrected total energy
-65.9168
eV
Raw total energy
-65.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AlV ZrAl2

Computed at

2022-04-08 10:23:26.046850

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: agm003662626).

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 agm003662626
data_agm003662626
_cell_length_a     6.56331
_cell_length_b     6.56331
_cell_length_c     6.56331
_cell_angle_alpha  90.62880
_cell_angle_beta   119.63763
_cell_angle_gamma  119.63763
_cell_volume       201.00083
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.91095 0.51730 1.00000
  Al2 Al 0.00000 0.51730 0.91095 1.00000
  Al3 Al 0.60635 0.08905 0.08905 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.39365 0.48270 0.48270 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  V1 V 1.00000 0.28899 0.58176 1.00000
  V2 V 0.70722 0.41824 0.41824 1.00000
  V3 V 1.00000 0.58176 0.28899 1.00000
  V4 V 0.29278 0.71101 0.71101 1.00000
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