Navigation

HEAS Data Platform · Materials Science Database

Li2MgH5Pd

Alexandria ALEX

Alex-ID: agm006871237 · Space group: Immm (#71)

Basic Information

Formula
Li2MgH5Pd
Alex-ID
agm006871237
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
83.46
ų
Cell a
5.7913
Å
Cell b
5.7913
Å
Cell c
5.7913
Å
α angle
144.86
°
β angle
131.03
°
γ angle
61.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgH5Pd
Li
2.00 · 22.2%
Mg
1.00 · 11.1%
H
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
-0.1948
eV/atom
Corrected total energy
-28.5672
eV
Raw total energy
-28.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

MgH6 LiH2Pd LiH MgPd

Computed at

2024-08-07 20:42:22.810982

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: agm006871237).

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 agm006871237
data_agm006871237
_cell_length_a     5.79127
_cell_length_b     5.79127
_cell_length_c     5.79127
_cell_angle_alpha  144.85514
_cell_angle_beta   131.03364
_cell_angle_gamma  61.69264
_cell_volume       83.45850
_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
  Li1 Li 0.79167 0.79167 0.00000 1.00000
  Li2 Li 0.20833 0.20833 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.60635 0.36806 0.23829 1.00000
  H2 H 0.39365 0.63194 0.76171 1.00000
  H3 H 0.87023 0.63194 0.23829 1.00000
  H4 H 0.12977 0.36806 0.76171 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Get direct link