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HEAS Data Platform · Materials Science Database

MgH6Pd

Alexandria ALEX

Alex-ID: agm006647405 · Space group: C2/m (#12)

Basic Information

Formula
MgH6Pd
Alex-ID
agm006647405
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
70.33
ų
Cell a
4.3529
Å
Cell b
4.3527
Å
Cell c
4.7374
Å
α angle
117.60
°
β angle
117.72
°
γ angle
79.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6Pd
Mg
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-26.4285
eV
Raw total energy
-26.4285
eV

Electronic Structure

Indirect band gap
0.6842
eV
Direct band gap
2.4172
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1980_spg119

Decomposition

MgH6 Mg(HPd)2 H2

Computed at

2025-06-26 08:56:33

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: agm006647405).

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 agm006647405
data_agm006647405
_cell_length_a     4.35286
_cell_length_b     4.35268
_cell_length_c     4.73743
_cell_angle_alpha  117.59834
_cell_angle_beta   117.72296
_cell_angle_gamma  79.74960
_cell_volume       70.33338
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.30479 0.30277 0.21067 1.00000
  H2 H 0.84924 0.24012 0.28948 1.00000
  H3 H 0.15076 0.75988 0.71052 1.00000
  H4 H 0.69521 0.69723 0.78933 1.00000
  H5 H 0.76003 0.15300 0.71163 1.00000
  H6 H 0.23997 0.84700 0.28837 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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