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YVH6

Alexandria ALEX

Alex-ID: agm076184098 · Space group: P1 (#1)

Basic Information

Formula
YVH6
Alex-ID
agm076184098
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
62.03
ų
Cell a
3.5276
Å
Cell b
3.5424
Å
Cell c
5.5555
Å
α angle
86.03
°
β angle
85.34
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YVH6
Y
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.3012
eV/atom
Corrected total energy
-37.4296
eV
Raw total energy
-37.4296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1807
eV
DOS at Fermi level
0.3819
Total magnetisation
1.9644
μB

Additional Information

Prototype ID

ABC6_32_spg2

Decomposition

YH3 VH2 H2

Computed at

2025-06-26 06:27:08

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: agm076184098).

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 agm076184098
data_agm076184098
_cell_length_a     3.52760
_cell_length_b     3.54236
_cell_length_c     5.55547
_cell_angle_alpha  86.03413
_cell_angle_beta   85.34126
_cell_angle_gamma  63.78809
_cell_volume       62.03363
_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 0.83142 0.02788 0.79159 1.00000
  V1 V 0.45817 0.68768 0.27982 1.00000
  H1 H 0.17692 0.37235 0.76326 1.00000
  H2 H 0.48862 0.67987 0.96138 1.00000
  H3 H 0.97734 0.11744 0.39381 1.00000
  H4 H 0.52737 0.70435 0.59712 1.00000
  H5 H 0.97740 0.68502 0.17550 1.00000
  H6 H 0.45853 0.18438 0.17631 1.00000
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