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LiMg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007461076 · Space group: C2/c (#15)

Basic Information

Formula
LiMg(H3Pd)2
Alex-ID
agm007461076
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.63
ų
Cell a
5.9081
Å
Cell b
5.9081
Å
Cell c
5.3979
Å
α angle
81.96
°
β angle
81.96
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg(H3Pd)2
Li
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-70.8466
eV
Raw total energy
-70.8466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_750_spg15

Decomposition

MgH6 Mg(HPd)2 LiH2Pd

Computed at

2024-03-05 16:06:39.115171

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: agm007461076).

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 agm007461076
data_agm007461076
_cell_length_a     5.90811
_cell_length_b     5.90811
_cell_length_c     5.39789
_cell_angle_alpha  81.96394
_cell_angle_beta   81.96394
_cell_angle_gamma  73.20824
_cell_volume       177.62722
_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 0.40763 0.59237 0.25000 1.00000
  Li2 Li 0.59237 0.40763 0.75000 1.00000
  Mg1 Mg 0.84521 0.15479 0.25000 1.00000
  Mg2 Mg 0.15479 0.84521 0.75000 1.00000
  H1 H 0.56993 0.87347 0.20880 1.00000
  H2 H 0.12653 0.43007 0.29120 1.00000
  H3 H 0.43007 0.12653 0.79120 1.00000
  H4 H 0.87347 0.56993 0.70880 1.00000
  H5 H 0.21024 0.06427 0.43391 1.00000
  H6 H 0.93573 0.78976 0.06609 1.00000
  H7 H 0.78976 0.93573 0.56609 1.00000
  H8 H 0.06427 0.21024 0.93391 1.00000
  H9 H 0.55266 0.30578 0.09931 1.00000
  H10 H 0.69422 0.44734 0.40069 1.00000
  H11 H 0.44734 0.69422 0.90069 1.00000
  H12 H 0.30578 0.55266 0.59931 1.00000
  Pd1 Pd 0.18009 0.31260 0.61827 1.00000
  Pd2 Pd 0.68740 0.81991 0.88173 1.00000
  Pd3 Pd 0.81991 0.68740 0.38173 1.00000
  Pd4 Pd 0.31260 0.18009 0.11827 1.00000
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