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NbGa(H4Ru)2

Alexandria ALEX

Alex-ID: agm007477213 · Space group: C2/m (#12)

Basic Information

Formula
NbGa(H4Ru)2
Alex-ID
agm007477213
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.82
ų
Cell a
4.6668
Å
Cell b
4.6668
Å
Cell c
6.7839
Å
α angle
77.04
°
β angle
77.04
°
γ angle
38.74
°

Composition

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

Energy & Stability

Energy above hull
0.2289
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-56.8025
eV
Raw total energy
-56.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.1614
Total magnetisation
0.4976
μB

Additional Information

Prototype ID

ABC2D8_559_spg12

Decomposition

H2 NbGaRu2

Computed at

2024-08-14 08:17:49.472467

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: agm007477213).

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 agm007477213
data_agm007477213
_cell_length_a     4.66684
_cell_length_b     4.66684
_cell_length_c     6.78394
_cell_angle_alpha  77.04349
_cell_angle_beta   77.04349
_cell_angle_gamma  38.74358
_cell_volume       89.81803
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06907 0.06907 0.32409 1.00000
  H2 H 0.31695 0.31695 0.89423 1.00000
  H3 H 0.93093 0.93093 0.67591 1.00000
  H4 H 0.68305 0.68305 0.10577 1.00000
  H5 H 0.40982 0.92274 0.63079 1.00000
  H6 H 0.59018 0.07726 0.36921 1.00000
  H7 H 0.92274 0.40982 0.63079 1.00000
  H8 H 0.07726 0.59018 0.36921 1.00000
  Ru1 Ru 0.72865 0.72865 0.81238 1.00000
  Ru2 Ru 0.27135 0.27135 0.18762 1.00000
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