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V4ZnH2

Alexandria ALEX

Alex-ID: agm096608565 · Space group: Pm (#6)

Basic Information

Formula
V4ZnH2
Alex-ID
agm096608565
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
82.70
ų
Cell a
2.9335
Å
Cell b
4.2997
Å
Cell c
6.6305
Å
α angle
81.46
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4ZnH2
V
4.00 · 57.1%
Zn
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-43.4784
eV
Raw total energy
-43.4784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
4.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

V2H V3H2 V4Zn5

Computed at

2025-04-10 19:40:47

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: agm096608565).

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 agm096608565
data_agm096608565
_cell_length_a     2.93350
_cell_length_b     4.29972
_cell_length_c     6.63046
_cell_angle_alpha  81.46052
_cell_angle_beta   90.01546
_cell_angle_gamma  90.01249
_cell_volume       82.70429
_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 0.21432 0.53427 0.28152 1.00000
  V2 V 0.21430 0.93062 0.61630 1.00000
  V3 V 0.71418 0.00995 0.31987 1.00000
  V4 V 0.71410 0.45547 0.64820 1.00000
  Zn1 Zn 0.71492 0.84362 0.95254 1.00000
  H1 H 0.71419 0.38310 0.14613 1.00000
  H2 H 0.21397 0.34297 0.53545 1.00000
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