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Mg(H2Pd)6

Alexandria ALEX

Alex-ID: agm007350554 · Space group: P-1 (#2)

Basic Information

Formula
Mg(H2Pd)6
Alex-ID
agm007350554
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.71
ų
Cell a
5.4781
Å
Cell b
6.5318
Å
Cell c
5.5686
Å
α angle
80.28
°
β angle
91.89
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H2Pd)6
Mg
1.00 · 5.3%
H
12.00 · 63.2%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.0979
eV/atom
Corrected total energy
-73.4877
eV
Raw total energy
-73.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1428
eV
DOS at Fermi level
1.9749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_780_spg2

Decomposition

MgH2Pd3 H4Pd HPd

Computed at

2025-05-27 13:45:59

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: agm007350554).

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 agm007350554
data_agm007350554
_cell_length_a     5.47806
_cell_length_b     6.53177
_cell_length_c     5.56859
_cell_angle_alpha  80.28431
_cell_angle_beta   91.88751
_cell_angle_gamma  71.73242
_cell_volume       185.71079
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09641 0.44118 0.66327 1.00000
  H2 H 0.26929 0.69357 0.11548 1.00000
  H3 H 0.61462 0.84315 0.46231 1.00000
  H4 H 0.90359 0.55882 0.33673 1.00000
  H5 H 0.73071 0.30643 0.88452 1.00000
  H6 H 0.38538 0.15685 0.53769 1.00000
  H7 H 0.99339 0.11567 0.33020 1.00000
  H8 H 0.20872 0.38088 0.10679 1.00000
  H9 H 0.38603 0.61793 0.62274 1.00000
  H10 H 0.00661 0.88433 0.66980 1.00000
  H11 H 0.79128 0.61912 0.89321 1.00000
  H12 H 0.61397 0.38207 0.37726 1.00000
  Pd1 Pd 0.28138 0.92476 0.50954 1.00000
  Pd2 Pd 0.26167 0.47288 0.38788 1.00000
  Pd3 Pd 0.84762 0.38697 0.13176 1.00000
  Pd4 Pd 0.71862 0.07524 0.49046 1.00000
  Pd5 Pd 0.73833 0.52712 0.61212 1.00000
  Pd6 Pd 0.15238 0.61303 0.86824 1.00000
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