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GaNi(H4Ru)2

Alexandria ALEX

Alex-ID: agm007484426 · Space group: P-1 (#2)

Basic Information

Formula
GaNi(H4Ru)2
Alex-ID
agm007484426
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.18
ų
Cell a
4.5624
Å
Cell b
4.8640
Å
Cell c
5.1044
Å
α angle
93.07
°
β angle
94.54
°
γ angle
117.99
°

Composition

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

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-53.2562
eV
Raw total energy
-53.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_7_spg1

Decomposition

GaH3Ru H2 GaNi3H H8Ru3

Computed at

2025-05-27 08:21:57

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: agm007484426).

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 agm007484426
data_agm007484426
_cell_length_a     4.56244
_cell_length_b     4.86397
_cell_length_c     5.10440
_cell_angle_alpha  93.07002
_cell_angle_beta   94.54097
_cell_angle_gamma  117.99386
_cell_volume       99.17633
_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
  Ga1 Ga 0.50072 0.50001 0.49981 1.00000
  Ni1 Ni 0.99988 0.99985 0.99985 1.00000
  H1 H 0.76709 0.25200 0.62075 1.00000
  H2 H 0.23998 0.12991 0.74248 1.00000
  H3 H 0.23232 0.74703 0.37929 1.00000
  H4 H 0.00364 0.66489 0.86488 1.00000
  H5 H 0.99664 0.33502 0.13489 1.00000
  H6 H 0.61625 0.95119 0.83780 1.00000
  H7 H 0.38323 0.04847 0.16224 1.00000
  H8 H 0.76004 0.87157 0.25790 1.00000
  Ru1 Ru 0.64223 0.31781 0.89122 1.00000
  Ru2 Ru 0.35798 0.68225 0.10889 1.00000
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