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VHg(H3Ru)2

Alexandria ALEX

Alex-ID: agm007694780 · Space group: R-3 (#148)

Basic Information

Formula
VHg(H3Ru)2
Alex-ID
agm007694780
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
115.01
ų
Cell a
4.8092
Å
Cell b
4.8102
Å
Cell c
6.3687
Å
α angle
111.85
°
β angle
90.35
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHg(H3Ru)2
V
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-47.2833
eV
Raw total energy
-47.2833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
2.8460
Total magnetisation
0.9860
μB

Additional Information

Prototype ID

ABC2D6_19_spg166

Decomposition

HgH4 VH4Ru3 VH2 Hg

Computed at

2025-05-27 05:25:34

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: agm007694780).

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 agm007694780
data_agm007694780
_cell_length_a     4.80921
_cell_length_b     4.81021
_cell_length_c     6.36869
_cell_angle_alpha  111.85431
_cell_angle_beta   90.35061
_cell_angle_gamma  119.98284
_cell_volume       115.00878
_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 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.46682 0.55640 0.34254 1.00000
  H2 H 0.08664 0.87542 0.34275 1.00000
  H3 H 0.21380 0.74478 0.65773 1.00000
  H4 H 0.53318 0.44360 0.65746 1.00000
  H5 H 0.91336 0.12458 0.65725 1.00000
  H6 H 0.78620 0.25522 0.34227 1.00000
  Ru1 Ru 0.84559 0.69068 0.53634 1.00000
  Ru2 Ru 0.15441 0.30932 0.46366 1.00000
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