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GaH6Pd

Alexandria ALEX

Alex-ID: agm079230153 · Space group: Cm (#8)

Basic Information

Formula
GaH6Pd
Alex-ID
agm079230153
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.71
ų
Cell a
5.2393
Å
Cell b
5.3588
Å
Cell c
5.2343
Å
α angle
55.47
°
β angle
40.98
°
γ angle
55.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH6Pd
Ga
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-27.5314
eV
Raw total energy
-27.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_417_spg2

Decomposition

H2 GaPd

Computed at

2025-05-27 02:09:44

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: agm079230153).

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 agm079230153
data_agm079230153
_cell_length_a     5.23934
_cell_length_b     5.35875
_cell_length_c     5.23429
_cell_angle_alpha  55.46907
_cell_angle_beta   40.97638
_cell_angle_gamma  55.45159
_cell_volume       76.71177
_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 0.52203 0.53397 0.52016 1.00000
  H1 H 0.77429 0.21635 0.77299 1.00000
  H2 H 0.14232 0.99253 0.14023 1.00000
  H3 H 0.40307 0.42472 0.40064 1.00000
  H4 H 0.47724 0.89060 0.47754 1.00000
  H5 H 0.06537 0.55423 0.06399 1.00000
  H6 H 0.09458 0.90994 0.10496 1.00000
  Pd1 Pd 0.27111 0.22766 0.26949 1.00000
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