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VH6Ru2Pb

Alexandria ALEX

Alex-ID: agm007694975 · Space group: P-1 (#2)

Basic Information

Formula
VH6Ru2Pb
Alex-ID
agm007694975
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.19
ų
Cell a
4.5147
Å
Cell b
4.5655
Å
Cell c
6.3503
Å
α angle
113.15
°
β angle
88.22
°
γ angle
118.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH6Ru2Pb
V
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-50.4224
eV
Raw total energy
-50.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
4.4678
Total magnetisation
0.8919
μB

Additional Information

Prototype ID

ABC2D6_651_spg1

Decomposition

VH4Ru3 H6Pb VH2 Pb

Computed at

2024-02-09 05:47:01

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: agm007694975).

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 agm007694975
data_agm007694975
_cell_length_a     4.51467
_cell_length_b     4.56549
_cell_length_c     6.35035
_cell_angle_alpha  113.15071
_cell_angle_beta   88.22179
_cell_angle_gamma  118.98550
_cell_volume       103.18571
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86893 0.23062 0.85493 1.00000
  H2 H 0.64315 0.79761 0.16246 1.00000
  H3 H 0.62389 0.68146 0.73383 1.00000
  H4 H 0.13107 0.76938 0.14507 1.00000
  H5 H 0.35685 0.20239 0.83754 1.00000
  H6 H 0.37611 0.31854 0.26617 1.00000
  Ru1 Ru 0.69359 0.41139 0.10847 1.00000
  Ru2 Ru 0.30641 0.58861 0.89153 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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