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Ga(H3Pd)2

Alexandria ALEX

Alex-ID: agm007664834 · Space group: P2/m (#10)

Basic Information

Formula
Ga(H3Pd)2
Alex-ID
agm007664834
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
87.50
ų
Cell a
4.4324
Å
Cell b
4.7995
Å
Cell c
4.3347
Å
α angle
89.48
°
β angle
89.61
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(H3Pd)2
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2795
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-32.2350
eV
Raw total energy
-32.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3940_spg2

Decomposition

GaPd2 H2

Computed at

2024-02-08 22:16:30

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: agm007664834).

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 agm007664834
data_agm007664834
_cell_length_a     4.43238
_cell_length_b     4.79946
_cell_length_c     4.33473
_cell_angle_alpha  89.47535
_cell_angle_beta   89.61211
_cell_angle_gamma  71.61896
_cell_volume       87.50392
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82084 0.81741 0.31798 1.00000
  H2 H 0.17563 0.17960 0.31933 1.00000
  H3 H 0.50146 0.50065 0.74854 1.00000
  H4 H 0.17916 0.18259 0.68202 1.00000
  H5 H 0.49854 0.49935 0.25146 1.00000
  H6 H 0.82437 0.82040 0.68067 1.00000
  Pd1 Pd 0.32292 0.31328 0.00060 1.00000
  Pd2 Pd 0.67708 0.68672 0.99940 1.00000
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