Navigation

HEAS Data Platform · Materials Science Database

Mg2H6Pd

Alexandria ALEX

Alex-ID: agm090054584 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H6Pd
Alex-ID
agm090054584
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.27
ų
Cell a
6.1773
Å
Cell b
6.8211
Å
Cell c
7.0321
Å
α angle
67.11
°
β angle
66.63
°
γ angle
62.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H6Pd
Mg
4.00 · 22.2%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-58.7911
eV
Raw total energy
-58.7911
eV

Electronic Structure

Indirect band gap
0.9548
eV
Direct band gap
1.5680
eV
DOS at Fermi level
-0.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6451_spg2

Decomposition

MgH6 MgPd

Computed at

2025-05-27 03:18:32

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: agm090054584).

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 agm090054584
data_agm090054584
_cell_length_a     6.17730
_cell_length_b     6.82110
_cell_length_c     7.03209
_cell_angle_alpha  67.10858
_cell_angle_beta   66.62716
_cell_angle_gamma  62.41274
_cell_volume       233.26773
_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 0.64830 0.09229 0.80438 1.00000
  Mg2 Mg 0.38221 0.83631 0.67208 1.00000
  Mg3 Mg 0.61779 0.16369 0.32792 1.00000
  Mg4 Mg 0.35170 0.90771 0.19562 1.00000
  H1 H 0.73284 0.22738 0.00436 1.00000
  H2 H 0.36542 0.05176 0.38153 1.00000
  H3 H 0.97483 0.92909 0.25933 1.00000
  H4 H 0.38071 0.48074 0.33815 1.00000
  H5 H 0.22881 0.71752 0.53681 1.00000
  H6 H 0.77119 0.28248 0.46319 1.00000
  H7 H 0.68699 0.80830 0.03168 1.00000
  H8 H 0.31301 0.19170 0.96832 1.00000
  H9 H 0.63458 0.94824 0.61847 1.00000
  H10 H 0.26716 0.77262 0.99564 1.00000
  H11 H 0.02517 0.07091 0.74067 1.00000
  H12 H 0.61929 0.51926 0.66185 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link