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Al2V3Zn2

Alexandria ALEX

Alex-ID: agm011745523 · Space group: C2/m (#12)

Basic Information

Formula
Al2V3Zn2
Alex-ID
agm011745523
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.11
ų
Cell a
5.2596
Å
Cell b
5.2596
Å
Cell c
6.7597
Å
α angle
77.02
°
β angle
77.02
°
γ angle
33.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V3Zn2
Al
2.00 · 28.6%
V
3.00 · 42.9%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.0331
eV/atom
Corrected total energy
-37.6353
eV
Raw total energy
-37.6353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

VZn3 V4Zn5 AlV

Computed at

2024-06-28 15:13:46.426671

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: agm011745523).

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 agm011745523
data_agm011745523
_cell_length_a     5.25957
_cell_length_b     5.25957
_cell_length_c     6.75973
_cell_angle_alpha  77.01765
_cell_angle_beta   77.01765
_cell_angle_gamma  33.41860
_cell_volume       100.11484
_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
  Al1 Al 0.21588 0.21588 0.85039 1.00000
  Al2 Al 0.78412 0.78412 0.14961 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.34492 0.34492 0.43541 1.00000
  V3 V 0.65508 0.65508 0.56459 1.00000
  Zn1 Zn 0.06726 0.06726 0.29216 1.00000
  Zn2 Zn 0.93274 0.93274 0.70784 1.00000
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