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VZnH6

Alexandria ALEX

Alex-ID: agm076034844 · Space group: P1 (#1)

Basic Information

Formula
VZnH6
Alex-ID
agm076034844
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
68.35
ų
Cell a
5.7959
Å
Cell b
2.7594
Å
Cell c
4.6747
Å
α angle
92.20
°
β angle
107.47
°
γ angle
104.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnH6
V
1.00 · 12.5%
Zn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-29.7306
eV
Raw total energy
-29.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_276_spg2

Decomposition

ZnH2 VH2 H2

Computed at

2025-06-27 11:48:08

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: agm076034844).

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 agm076034844
data_agm076034844
_cell_length_a     5.79593
_cell_length_b     2.75942
_cell_length_c     4.67474
_cell_angle_alpha  92.20000
_cell_angle_beta   107.47165
_cell_angle_gamma  104.95322
_cell_volume       68.35400
_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 0.98774 0.20937 0.81257 1.00000
  Zn1 Zn 0.02456 0.73903 0.31448 1.00000
  H1 H 0.26832 0.38014 0.06761 1.00000
  H2 H 0.68284 0.18442 0.88406 1.00000
  H3 H 0.64814 0.91725 0.77699 1.00000
  H4 H 0.82551 0.62066 0.55814 1.00000
  H5 H 0.19023 0.82742 0.94022 1.00000
  H6 H 0.21965 0.31409 0.64521 1.00000
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