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PaGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007478402 · Space group: C2/m (#12)

Basic Information

Formula
PaGa(H4Pd)2
Alex-ID
agm007478402
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.40
ų
Cell a
4.5491
Å
Cell b
4.5491
Å
Cell c
6.3863
Å
α angle
71.31
°
β angle
71.31
°
γ angle
53.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa(H4Pd)2
Pa
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-50.3706
eV
Raw total energy
-50.3706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

PaH4 GaPd2 H2

Computed at

2024-02-09 13:30:54

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: agm007478402).

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 agm007478402
data_agm007478402
_cell_length_a     4.54912
_cell_length_b     4.54912
_cell_length_c     6.38633
_cell_angle_alpha  71.30530
_cell_angle_beta   71.30530
_cell_angle_gamma  53.69501
_cell_volume       99.39599
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  H1 H 0.97184 0.97184 0.15768 1.00000
  H2 H 0.70721 0.70721 0.64948 1.00000
  H3 H 0.02816 0.02816 0.84232 1.00000
  H4 H 0.29279 0.29279 0.35052 1.00000
  H5 H 0.50887 0.03899 0.90764 1.00000
  H6 H 0.49113 0.96101 0.09236 1.00000
  H7 H 0.03899 0.50887 0.90764 1.00000
  H8 H 0.96101 0.49113 0.09236 1.00000
  Pd1 Pd 0.31030 0.31030 0.62121 1.00000
  Pd2 Pd 0.68970 0.68970 0.37879 1.00000
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