Navigation

HEAS Data Platform · Materials Science Database

Mg2H4Pd

Alexandria ALEX

Alex-ID: agm096340372 · Space group: Pmm2 (#25)

Basic Information

Formula
Mg2H4Pd
Alex-ID
agm096340372
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
83.20
ų
Cell a
3.8917
Å
Cell b
6.4741
Å
Cell c
3.3024
Å
α angle
90.01
°
β angle
90.09
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H4Pd
Mg
2.00 · 28.6%
H
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-23.2472
eV
Raw total energy
-23.2472
eV

Electronic Structure

Indirect band gap
0.3127
eV
Direct band gap
1.7909
eV
DOS at Fermi level
0.1352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

MgH6 MgH2 MgPd

Computed at

2025-06-13 13:24:19

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: agm096340372).

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 agm096340372
data_agm096340372
_cell_length_a     3.89166
_cell_length_b     6.47409
_cell_length_c     3.30242
_cell_angle_alpha  90.00517
_cell_angle_beta   90.08992
_cell_angle_gamma  90.01336
_cell_volume       83.20436
_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 0.43480 0.76371 0.85773 1.00000
  Mg2 Mg 0.43522 0.23625 0.85792 1.00000
  H1 H 0.76745 0.99992 0.85644 1.00000
  H2 H 0.59433 0.50005 0.85689 1.00000
  H3 H 0.13895 0.74412 0.35711 1.00000
  H4 H 0.13923 0.25591 0.35727 1.00000
  Pd1 Pd 0.99003 0.00004 0.35664 1.00000
Get direct link