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VGa(H4Ru)2

Alexandria ALEX

Alex-ID: agm007605902 · Space group: P1 (#1)

Basic Information

Formula
VGa(H4Ru)2
Alex-ID
agm007605902
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.92
ų
Cell a
4.5885
Å
Cell b
4.3052
Å
Cell c
5.4658
Å
α angle
90.15
°
β angle
90.64
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa(H4Ru)2
V
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-56.7794
eV
Raw total energy
-56.7794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0864
eV
DOS at Fermi level
3.9785
Total magnetisation
2.0278
μB

Additional Information

Prototype ID

ABC2D8_1574_spg1

Decomposition

VGaRu2 H2

Computed at

2025-05-27 08:57:08

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: agm007605902).

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 agm007605902
data_agm007605902
_cell_length_a     4.58845
_cell_length_b     4.30516
_cell_length_c     5.46580
_cell_angle_alpha  90.14945
_cell_angle_beta   90.64074
_cell_angle_gamma  119.55098
_cell_volume       93.91632
_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 0.27567 0.58052 0.64833 1.00000
  Ga1 Ga 0.92322 0.93067 0.05086 1.00000
  H1 H 0.58541 0.75770 0.36118 1.00000
  H2 H 0.11638 0.74965 0.36340 1.00000
  H3 H 0.57333 0.38889 0.56462 1.00000
  H4 H 0.10817 0.27330 0.33580 1.00000
  H5 H 0.91128 0.67364 0.70905 1.00000
  H6 H 0.46750 0.08250 0.12865 1.00000
  H7 H 0.28081 0.02621 0.69459 1.00000
  H8 H 0.82499 0.12071 0.65993 1.00000
  Ru1 Ru 0.28711 0.62032 0.14479 1.00000
  Ru2 Ru 0.64614 0.29589 0.83880 1.00000
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