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Ga2H8Pd3

Alexandria ALEX

Alex-ID: agm006384306 · Space group: P-1 (#2)

Basic Information

Formula
Ga2H8Pd3
Alex-ID
agm006384306
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.43
ų
Cell a
4.5016
Å
Cell b
4.6850
Å
Cell c
8.2788
Å
α angle
124.56
°
β angle
87.65
°
γ angle
107.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H8Pd3
Ga
2.00 · 15.4%
H
8.00 · 61.5%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-0.0413
eV/atom
Corrected total energy
-48.0913
eV
Raw total energy
-48.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2844
eV
DOS at Fermi level
0.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_903_spg2

Decomposition

GaPd2 H2 GaPd

Computed at

2024-05-29 08:39:33.091131

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: agm006384306).

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 agm006384306
data_agm006384306
_cell_length_a     4.50158
_cell_length_b     4.68505
_cell_length_c     8.27878
_cell_angle_alpha  124.56456
_cell_angle_beta   87.64522
_cell_angle_gamma  107.32165
_cell_volume       135.43403
_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 0.23752 0.39799 0.24340 1.00000
  Ga2 Ga 0.76248 0.60201 0.75660 1.00000
  H1 H 0.86629 0.19760 0.53991 1.00000
  H2 H 0.13371 0.80240 0.46009 1.00000
  H3 H 0.83184 0.91333 0.11586 1.00000
  H4 H 0.16816 0.08667 0.88414 1.00000
  H5 H 0.63443 0.73426 0.61654 1.00000
  H6 H 0.69225 0.48059 0.17551 1.00000
  H7 H 0.30775 0.51941 0.82449 1.00000
  H8 H 0.36557 0.26574 0.38346 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.03281 0.88860 0.29338 1.00000
  Pd3 Pd 0.96719 0.11140 0.70662 1.00000
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