Navigation

HEAS Data Platform · Materials Science Database

Li2VZn9

Alexandria ALEX

Alex-ID: agm101810641 · Space group: P6/mmm (#191)

Basic Information

Formula
Li2VZn9
Alex-ID
agm101810641
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
172.61
ų
Cell a
8.7554
Å
Cell b
8.7554
Å
Cell c
2.5998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VZn9
Li
2.00 · 16.7%
V
1.00 · 8.3%
Zn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.0427
eV/atom
Corrected total energy
-24.9622
eV
Raw total energy
-24.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7194
Total magnetisation
0.5587
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

VZn3 LiZn3

Computed at

2025-05-19 23:11:12

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: agm101810641).

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 agm101810641
data_agm101810641
_cell_length_a     8.75536
_cell_length_b     8.75536
_cell_length_c     2.59976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99008
_cell_volume       172.60583
_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
  Li1 Li 0.33334 0.66666 0.00000 1.00000
  Li2 Li 0.66666 0.33334 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.16898 0.83102 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.16898 0.33796 0.50000 1.00000
  Zn5 Zn 0.83102 0.16898 0.50000 1.00000
  Zn6 Zn 0.33796 0.16898 0.50000 1.00000
  Zn7 Zn 0.83102 0.66204 0.50000 1.00000
  Zn8 Zn 0.50000 0.00000 0.00000 1.00000
  Zn9 Zn 0.66204 0.83102 0.50000 1.00000
Get direct link