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AlV3Zn2

Alexandria ALEX

Alex-ID: agm033355935 · Space group: Cmmm (#65)

Basic Information

Formula
AlV3Zn2
Alex-ID
agm033355935
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.75
ų
Cell a
3.6468
Å
Cell b
8.2525
Å
Cell c
5.7984
Å
α angle
90.00
°
β angle
108.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV3Zn2
Al
2.00 · 16.7%
V
6.00 · 50.0%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-68.4429
eV
Raw total energy
-68.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
6.7138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

AlV3 V4Zn5 AlV

Computed at

2025-04-13 12:45:36

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: agm033355935).

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 agm033355935
data_agm033355935
_cell_length_a     3.64684
_cell_length_b     8.25251
_cell_length_c     5.79844
_cell_angle_alpha  90.00000
_cell_angle_beta   108.22619
_cell_angle_gamma  90.00000
_cell_volume       165.75228
_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 0.83683 0.00000 0.67355 1.00000
  Al2 Al 0.16317 0.00000 0.32645 1.00000
  V1 V 0.33258 0.75209 0.66541 1.00000
  V2 V 0.00000 0.25120 0.00000 1.00000
  V3 V 0.66742 0.24791 0.33459 1.00000
  V4 V 0.33258 0.24791 0.66541 1.00000
  V5 V 0.66742 0.75209 0.33459 1.00000
  V6 V 0.00000 0.74880 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.83304 0.50000 0.66620 1.00000
  Zn4 Zn 0.16696 0.50000 0.33380 1.00000
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