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PaVH5

Alexandria ALEX

Alex-ID: agm005807015 · Space group: C2/c (#15)

Basic Information

Formula
PaVH5
Alex-ID
agm005807015
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
116.97
ų
Cell a
4.0858
Å
Cell b
4.0858
Å
Cell c
7.3768
Å
α angle
77.06
°
β angle
77.06
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaVH5
Pa
2.00 · 14.3%
V
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-72.5505
eV
Raw total energy
-72.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
6.8431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_340_spg15

Decomposition

VH2 PaH3

Computed at

2023-07-10 01:03:32.782815

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: agm005807015).

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 agm005807015
data_agm005807015
_cell_length_a     4.08583
_cell_length_b     4.08583
_cell_length_c     7.37677
_cell_angle_alpha  77.06211
_cell_angle_beta   77.06213
_cell_angle_gamma  87.27673
_cell_volume       116.97432
_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
  Pa1 Pa 0.39588 0.60412 0.75000 1.00000
  Pa2 Pa 0.60412 0.39588 0.25000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.41799 0.05642 0.86746 1.00000
  H2 H 0.41375 0.82495 0.42922 1.00000
  H3 H 0.05642 0.41799 0.36746 1.00000
  H4 H 0.00363 0.99637 0.75000 1.00000
  H5 H 0.17505 0.58625 0.07078 1.00000
  H6 H 0.82495 0.41375 0.92922 1.00000
  H7 H 0.99637 0.00363 0.25000 1.00000
  H8 H 0.94358 0.58201 0.63254 1.00000
  H9 H 0.58625 0.17505 0.57078 1.00000
  H10 H 0.58201 0.94358 0.13254 1.00000
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