Navigation

HEAS Data Platform · Materials Science Database

Y(V2H5)2

Alexandria ALEX

Alex-ID: agm006499487 · Space group: I4/m (#87)

Basic Information

Formula
Y(V2H5)2
Alex-ID
agm006499487
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
106.53
ų
Cell a
5.3943
Å
Cell b
5.3943
Å
Cell c
5.3943
Å
α angle
99.51
°
β angle
99.51
°
γ angle
132.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(V2H5)2
Y
1.00 · 6.7%
V
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-79.9606
eV
Raw total energy
-79.9606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

VH YH3 VH2

Computed at

2024-02-26 10:34:03

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: agm006499487).

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 agm006499487
data_agm006499487
_cell_length_a     5.39425
_cell_length_b     5.39425
_cell_length_c     5.39425
_cell_angle_alpha  99.51235
_cell_angle_beta   99.51235
_cell_angle_gamma  132.02691
_cell_volume       106.52694
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  V1 V 0.80794 0.59158 0.39952 1.00000
  V2 V 0.59158 0.19206 0.78364 1.00000
  V3 V 0.40842 0.80794 0.21636 1.00000
  V4 V 0.19206 0.40842 0.60048 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.50377 0.84002 0.89177 1.00000
  H3 H 0.38800 0.49623 0.33626 1.00000
  H4 H 0.15998 0.05174 0.66374 1.00000
  H5 H 0.94826 0.61200 0.10823 1.00000
  H6 H 0.49623 0.15998 0.10823 1.00000
  H7 H 0.25000 0.75000 0.50000 1.00000
  H8 H 0.05174 0.38800 0.89177 1.00000
  H9 H 0.84002 0.94826 0.33626 1.00000
  H10 H 0.61200 0.50377 0.66374 1.00000
Get direct link