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MgH5Pd4

Alexandria ALEX

Alex-ID: agm006504290 · Space group: Cm (#8)

Basic Information

Formula
MgH5Pd4
Alex-ID
agm006504290
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.41
ų
Cell a
4.0441
Å
Cell b
5.1215
Å
Cell c
5.2171
Å
α angle
82.00
°
β angle
67.06
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH5Pd4
Mg
1.00 · 10.0%
H
5.00 · 50.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.2747
eV/atom
Corrected total energy
-41.3115
eV
Raw total energy
-41.3115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

MgH2Pd3 H4Pd HPd

Computed at

2024-02-28 00:42:25.583316

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: agm006504290).

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 agm006504290
data_agm006504290
_cell_length_a     4.04415
_cell_length_b     5.12147
_cell_length_c     5.21709
_cell_angle_alpha  82.00491
_cell_angle_beta   67.05974
_cell_angle_gamma  66.74380
_cell_volume       91.41084
_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 0.98764 0.00420 0.01951 1.00000
  H1 H 0.31601 0.53048 0.83635 1.00000
  H2 H 0.14254 0.18834 0.52687 1.00000
  H3 H 0.85875 0.80336 0.46445 1.00000
  H4 H 0.66585 0.47338 0.19012 1.00000
  H5 H 0.54639 0.98501 0.92230 1.00000
  Pd1 Pd 0.78740 0.60960 0.81516 1.00000
  Pd2 Pd 0.59424 0.19480 0.61516 1.00000
  Pd3 Pd 0.39309 0.80784 0.40822 1.00000
  Pd4 Pd 0.19779 0.40298 0.20187 1.00000
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