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Mg2H8Pd3

Alexandria ALEX

Alex-ID: agm090822362 · Space group: Cm (#8)

Basic Information

Formula
Mg2H8Pd3
Alex-ID
agm090822362
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.69
ų
Cell a
3.6897
Å
Cell b
4.9241
Å
Cell c
7.5299
Å
α angle
109.07
°
β angle
90.00
°
γ angle
112.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H8Pd3
Mg
2.00 · 15.4%
H
8.00 · 61.5%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.2585
eV/atom
Corrected total energy
-48.0461
eV
Raw total energy
-48.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2099
eV
DOS at Fermi level
0.6286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_1341_spg8

Decomposition

MgH6 Mg(HPd)2 H2

Computed at

2025-05-27 07:58:22

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: agm090822362).

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 agm090822362
data_agm090822362
_cell_length_a     3.68967
_cell_length_b     4.92407
_cell_length_c     7.52994
_cell_angle_alpha  109.07035
_cell_angle_beta   89.99793
_cell_angle_gamma  112.02225
_cell_volume       118.68684
_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 0.57648 0.73155 0.21503 1.00000
  Mg2 Mg 0.35975 0.29721 0.62487 1.00000
  H1 H 0.34293 0.26304 0.93371 1.00000
  H2 H 0.09286 0.76176 0.02107 1.00000
  H3 H 0.80441 0.18484 0.14122 1.00000
  H4 H 0.93018 0.43773 0.75625 1.00000
  H5 H 0.75911 0.09504 0.45516 1.00000
  H6 H 0.11466 0.80479 0.54187 1.00000
  H7 H 0.41950 0.41588 0.37138 1.00000
  H8 H 0.66704 0.91111 0.80950 1.00000
  Pd1 Pd 0.12847 0.83381 0.78938 1.00000
  Pd2 Pd 0.91657 0.40990 0.37698 1.00000
  Pd3 Pd 0.88804 0.35332 0.96357 1.00000
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