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MgAl2H6Pd

Alexandria ALEX

Alex-ID: agm007704183 · Space group: C2/c (#15)

Basic Information

Formula
MgAl2H6Pd
Alex-ID
agm007704183
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.90
ų
Cell a
7.4217
Å
Cell b
7.4217
Å
Cell c
5.3520
Å
α angle
57.43
°
β angle
122.57
°
γ angle
98.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H6Pd
Mg
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1956
eV/atom
Formation energy
-0.1255
eV/atom
Corrected total energy
-69.9445
eV
Raw total energy
-69.9445
eV

Electronic Structure

Indirect band gap
1.1315
eV
Direct band gap
1.3041
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1271_spg15

Decomposition

MgH6 MgH2 AlH3 AlPd

Computed at

2025-06-11 20:29:07

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: agm007704183).

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 agm007704183
data_agm007704183
_cell_length_a     7.42172
_cell_length_b     7.42172
_cell_length_c     5.35195
_cell_angle_alpha  57.42522
_cell_angle_beta   122.57478
_cell_angle_gamma  98.30177
_cell_volume       204.90167
_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 0.20218 0.20218 0.50000 1.00000
  Mg2 Mg 0.79690 0.79690 0.00000 1.00000
  Al1 Al 0.90606 0.33458 0.67151 1.00000
  Al2 Al 0.33458 0.90606 0.32849 1.00000
  Al3 Al 0.09313 0.66418 0.82970 1.00000
  Al4 Al 0.66418 0.09313 0.17030 1.00000
  H1 H 0.48142 0.84614 0.74958 1.00000
  H2 H 0.84614 0.48142 0.25042 1.00000
  H3 H 0.51771 0.15189 0.74973 1.00000
  H4 H 0.15189 0.51771 0.25027 1.00000
  H5 H 0.83163 0.10024 0.69792 1.00000
  H6 H 0.10024 0.83163 0.30208 1.00000
  H7 H 0.16695 0.89910 0.80145 1.00000
  H8 H 0.89910 0.16695 0.19855 1.00000
  H9 H 0.56967 0.32812 0.09138 1.00000
  H10 H 0.32812 0.56967 0.90862 1.00000
  H11 H 0.42852 0.67221 0.40396 1.00000
  H12 H 0.67221 0.42852 0.59604 1.00000
  Pd1 Pd 0.69137 0.69137 0.50000 1.00000
  Pd2 Pd 0.30782 0.30782 0.00000 1.00000
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