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PrVH6

Alexandria ALEX

Alex-ID: agm076284902 · Space group: Amm2 (#38)

Basic Information

Formula
PrVH6
Alex-ID
agm076284902
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
73.98
ų
Cell a
3.3786
Å
Cell b
3.9423
Å
Cell c
5.8936
Å
α angle
109.54
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrVH6
Pr
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-34.7878
eV
Raw total energy
-34.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.3323
Total magnetisation
2.4021
μB

Additional Information

Prototype ID

ABC6_31_spg12

Decomposition

PrH3 VH2 H2

Computed at

2025-06-26 23:37:15

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: agm076284902).

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 agm076284902
data_agm076284902
_cell_length_a     3.37856
_cell_length_b     3.94228
_cell_length_c     5.89361
_cell_angle_alpha  109.53551
_cell_angle_beta   89.99275
_cell_angle_gamma  90.00293
_cell_volume       73.97940
_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
  Pr1 Pr 0.37481 0.51583 0.31292 1.00000
  V1 V 0.87486 0.81284 0.90697 1.00000
  H1 H 0.87483 0.34775 0.97671 1.00000
  H2 H 0.25673 0.13896 0.55924 1.00000
  H3 H 0.37483 0.73798 0.75760 1.00000
  H4 H 0.49444 0.13881 0.55888 1.00000
  H5 H 0.37475 0.90643 0.09403 1.00000
  H6 H 0.87478 0.65140 0.58367 1.00000
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