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V6ZnGa2

Alexandria ALEX

Alex-ID: agm005754585 · Space group: P-1 (#2)

Basic Information

Formula
V6ZnGa2
Alex-ID
agm005754585
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.37
ų
Cell a
2.5885
Å
Cell b
11.2770
Å
Cell c
8.8572
Å
α angle
38.06
°
β angle
56.72
°
γ angle
51.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6ZnGa2
V
6.00 · 66.7%
Zn
1.00 · 11.1%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-62.6571
eV
Raw total energy
-62.6571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
10.1665
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_1797_spg2

Decomposition

V3Ga VZn3 V2Ga

Computed at

2023-07-10 15:02:11.802075

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: agm005754585).

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 agm005754585
data_agm005754585
_cell_length_a     2.58849
_cell_length_b     11.27700
_cell_length_c     8.85718
_cell_angle_alpha  38.06302
_cell_angle_beta   56.71757
_cell_angle_gamma  51.89180
_cell_volume       124.36558
_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
  V1 V 0.56025 0.49550 0.17606 1.00000
  V2 V 0.43975 0.50450 0.82394 1.00000
  V3 V 0.14630 0.84251 0.38607 1.00000
  V4 V 0.86170 0.15256 0.95063 1.00000
  V5 V 0.13830 0.84744 0.04937 1.00000
  V6 V 0.85370 0.15749 0.61393 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.87807 0.18675 0.25444 1.00000
  Ga2 Ga 0.12193 0.81325 0.74556 1.00000
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