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Al3V7Zn

Alexandria ALEX

Alex-ID: agm006000342 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Al3V7Zn
Alex-ID
agm006000342
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.52
ų
Cell a
2.5753
Å
Cell b
9.0866
Å
Cell c
14.0526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3V7Zn
Al
6.00 · 27.3%
V
14.00 · 63.6%
Zn
2.00 · 9.1%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
0.1583
eV/atom
Corrected total energy
-149.2074
eV
Raw total energy
-149.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
21.7068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

AlV3 V4Zn5 AlV

Computed at

2023-08-11 15:52:41.315514

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: agm006000342).

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 agm006000342
data_agm006000342
_cell_length_a     2.57529
_cell_length_b     9.08658
_cell_length_c     14.05255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.14671
_cell_volume       325.51877
_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 0.12024 0.24049 0.48567 1.00000
  Al2 Al 0.87976 0.75951 0.51433 1.00000
  Al3 Al 0.23438 0.46876 0.75000 1.00000
  Al4 Al 0.76562 0.53124 0.25000 1.00000
  Al5 Al 0.12024 0.24049 0.01433 1.00000
  Al6 Al 0.87976 0.75951 0.98567 1.00000
  V1 V 0.37621 0.75242 0.75000 1.00000
  V2 V 0.62379 0.24758 0.25000 1.00000
  V3 V 0.49643 0.99286 0.41532 1.00000
  V4 V 0.50357 0.00714 0.58468 1.00000
  V5 V 0.50357 0.00714 0.91532 1.00000
  V6 V 0.49643 0.99286 0.08468 1.00000
  V7 V 0.37610 0.75220 0.34086 1.00000
  V8 V 0.62390 0.24780 0.65914 1.00000
  V9 V 0.25734 0.51468 0.41845 1.00000
  V10 V 0.74266 0.48532 0.58155 1.00000
  V11 V 0.74266 0.48532 0.91845 1.00000
  V12 V 0.25734 0.51468 0.08155 1.00000
  V13 V 0.37610 0.75220 0.15914 1.00000
  V14 V 0.62390 0.24780 0.84086 1.00000
  Zn1 Zn 0.99162 0.98324 0.25000 1.00000
  Zn2 Zn 0.00838 0.01676 0.75000 1.00000
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