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MgHPd2

Alexandria ALEX

Alex-ID: agm007397233 · Space group: P2_1/c (#14)

Basic Information

Formula
MgHPd2
Alex-ID
agm007397233
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
206.85
ų
Cell a
4.6903
Å
Cell b
6.0038
Å
Cell c
7.4970
Å
α angle
78.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHPd2
Mg
4.00 · 25.0%
H
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-67.4236
eV
Raw total energy
-67.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1110
eV
DOS at Fermi level
4.7355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7631_spg14

Decomposition

MgH2Pd3 MgPd

Computed at

2024-03-06 02:42:31.091776

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: agm007397233).

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 agm007397233
data_agm007397233
_cell_length_a     4.69030
_cell_length_b     6.00379
_cell_length_c     7.49695
_cell_angle_alpha  78.46588
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.84783
_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 0.26533 0.30072 0.29378 1.00000
  Mg2 Mg 0.76533 0.19928 0.70622 1.00000
  Mg3 Mg 0.23467 0.80072 0.29378 1.00000
  Mg4 Mg 0.73467 0.69928 0.70622 1.00000
  H1 H 0.18301 0.68828 0.74367 1.00000
  H2 H 0.31699 0.18828 0.74367 1.00000
  H3 H 0.81699 0.31172 0.25633 1.00000
  H4 H 0.68301 0.81172 0.25633 1.00000
  Pd1 Pd 0.74952 0.53063 0.37938 1.00000
  Pd2 Pd 0.75048 0.03063 0.37938 1.00000
  Pd3 Pd 0.24640 0.12941 0.98150 1.00000
  Pd4 Pd 0.24952 0.96937 0.62062 1.00000
  Pd5 Pd 0.75360 0.87059 0.01850 1.00000
  Pd6 Pd 0.74640 0.37059 0.01850 1.00000
  Pd7 Pd 0.25048 0.46937 0.62062 1.00000
  Pd8 Pd 0.25360 0.62941 0.98150 1.00000
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