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PmGa2H8Pd

Alexandria ALEX

Alex-ID: agm095947427 · Space group: P-1 (#2)

Basic Information

Formula
PmGa2H8Pd
Alex-ID
agm095947427
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.00
ų
Cell a
3.8822
Å
Cell b
6.3395
Å
Cell c
7.5191
Å
α angle
53.53
°
β angle
58.35
°
γ angle
59.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa2H8Pd
Pm
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-43.3543
eV
Raw total energy
-43.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Ga7Pd3 PmH3 GaH9 GaPd

Computed at

2025-06-11 22:03:54

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: agm095947427).

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 agm095947427
data_agm095947427
_cell_length_a     3.88215
_cell_length_b     6.33951
_cell_length_c     7.51908
_cell_angle_alpha  53.53448
_cell_angle_beta   58.35403
_cell_angle_gamma  59.02094
_cell_volume       121.00124
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.74222 0.85204 0.72347 1.00000
  Ga2 Ga 0.25778 0.14796 0.27653 1.00000
  H1 H 0.65794 0.30065 0.00093 1.00000
  H2 H 0.34206 0.69935 0.99907 1.00000
  H3 H 0.88357 0.41921 0.18002 1.00000
  H4 H 0.11643 0.58079 0.81998 1.00000
  H5 H 0.18258 0.91955 0.20301 1.00000
  H6 H 0.81742 0.08045 0.79699 1.00000
  H7 H 0.75620 0.69330 0.58302 1.00000
  H8 H 0.24380 0.30670 0.41698 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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