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GaNi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007463949 · Space group: P-1 (#2)

Basic Information

Formula
GaNi(H3Pd)2
Alex-ID
agm007463949
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.52
ų
Cell a
4.7429
Å
Cell b
6.9130
Å
Cell c
6.7343
Å
α angle
94.00
°
β angle
100.98
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNi(H3Pd)2
Ga
2.00 · 10.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-78.5633
eV
Raw total energy
-78.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
1.6115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3296_spg2

Decomposition

NiH4 GaPd2 H2

Computed at

2025-05-28 02:59:27

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: agm007463949).

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 agm007463949
data_agm007463949
_cell_length_a     4.74292
_cell_length_b     6.91297
_cell_length_c     6.73428
_cell_angle_alpha  93.99760
_cell_angle_beta   100.98348
_cell_angle_gamma  57.91602
_cell_volume       183.51984
_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 0.71125 0.10078 0.24137 1.00000
  Ga2 Ga 0.28875 0.89922 0.75863 1.00000
  Ni1 Ni 0.35081 0.51558 0.14371 1.00000
  Ni2 Ni 0.64919 0.48442 0.85629 1.00000
  H1 H 0.16279 0.48568 0.30413 1.00000
  H2 H 0.28591 0.94910 0.25720 1.00000
  H3 H 0.83721 0.51432 0.69587 1.00000
  H4 H 0.71409 0.05090 0.74280 1.00000
  H5 H 0.95727 0.74903 0.06004 1.00000
  H6 H 0.16533 0.20832 0.50323 1.00000
  H7 H 0.04273 0.25097 0.93996 1.00000
  H8 H 0.83467 0.79168 0.49677 1.00000
  H9 H 0.52496 0.59694 0.33113 1.00000
  H10 H 0.47089 0.66073 0.03483 1.00000
  H11 H 0.47504 0.40306 0.66887 1.00000
  H12 H 0.52911 0.33927 0.96517 1.00000
  Pd1 Pd 0.90218 0.75951 0.75959 1.00000
  Pd2 Pd 0.28981 0.26188 0.75632 1.00000
  Pd3 Pd 0.09782 0.24049 0.24041 1.00000
  Pd4 Pd 0.71019 0.73812 0.24368 1.00000
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