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V2(ZnGa)3

Alexandria ALEX

Alex-ID: agm009869081 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
V2(ZnGa)3
Alex-ID
agm009869081
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
114.30
ų
Cell a
3.7836
Å
Cell b
3.8523
Å
Cell c
7.8417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(ZnGa)3
V
2.00 · 25.0%
Zn
3.00 · 37.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-32.0402
eV
Raw total energy
-32.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5076
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

VZn2Ga V2Ga5 Zn

Computed at

2024-04-06 15:03:05

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: agm009869081).

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 agm009869081
data_agm009869081
_cell_length_a     3.78356
_cell_length_b     3.85234
_cell_length_c     7.84170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.29729
_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 0.00000 0.00000 0.75599 1.00000
  V2 V 0.00000 0.00000 0.24401 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.74300 1.00000
  Ga2 Ga 0.50000 0.50000 0.25700 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
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