Navigation

HEAS Data Platform · Materials Science Database

ZrV2H7

Alexandria ALEX

Alex-ID: agm006207684 · Space group: C2 (#5)

Basic Information

Formula
ZrV2H7
Alex-ID
agm006207684
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
66.16
ų
Cell a
4.3703
Å
Cell b
3.0989
Å
Cell c
8.3868
Å
α angle
122.94
°
β angle
74.95
°
γ angle
134.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV2H7
H
7.00 · 70.0%
V
2.00 · 20.0%
Zr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.2845
eV/atom
Corrected total energy
-52.3084
eV
Raw total energy
-52.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_771_spg2

Decomposition

Zr4H15 VH2 ZrH2

Computed at

2024-02-06 12:41:18

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: agm006207684).

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 agm006207684
data_agm006207684
_cell_length_a     4.37031
_cell_length_b     3.09885
_cell_length_c     8.38677
_cell_angle_alpha  122.94157
_cell_angle_beta   74.94743
_cell_angle_gamma  134.80636
_cell_volume       66.15833
_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
  H1 H 0.02948 0.96584 0.39510 1.00000
  H2 H 0.81707 0.74729 0.59814 1.00000
  H3 H 0.41123 0.43633 0.79496 1.00000
  H4 H 0.12874 0.27465 0.19913 1.00000
  H5 H 0.28594 0.85595 0.49685 1.00000
  H6 H 0.59335 0.23880 0.19653 1.00000
  H7 H 0.90918 0.47157 0.79675 1.00000
  V1 V 0.33339 0.61362 0.63624 1.00000
  V2 V 0.71518 0.09840 0.35763 1.00000
  Zr1 Zr 0.00883 0.35494 0.99683 1.00000
Get direct link