Navigation

HEAS Data Platform · Materials Science Database

MgAl2H4Pd

Alexandria ALEX

Alex-ID: agm007017497 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgAl2H4Pd
Alex-ID
agm007017497
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
76.57
ų
Cell a
3.0546
Å
Cell b
3.0546
Å
Cell c
8.2065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H4Pd
Mg
1.00 · 12.5%
Al
2.00 · 25.0%
H
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-28.3986
eV
Raw total energy
-28.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1441
eV
DOS at Fermi level
1.8099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

Al3Pd2 MgH2 AlH3 AlPd

Computed at

2025-04-28 16:41:13

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: agm007017497).

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 agm007017497
data_agm007017497
_cell_length_a     3.05457
_cell_length_b     3.05457
_cell_length_c     8.20653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       76.57001
_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 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.19573 1.00000
  Al2 Al 0.00000 0.00000 0.80427 1.00000
  H1 H 0.50000 0.00000 0.34401 1.00000
  H2 H 0.00000 0.50000 0.65599 1.00000
  H3 H 0.00000 0.50000 0.34401 1.00000
  H4 H 0.50000 0.00000 0.65599 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link