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MgH3Pd

Alexandria ALEX

Alex-ID: agm006790004 · Space group: Fd-3m (#227)

Basic Information

Formula
MgH3Pd
Alex-ID
agm006790004
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
193.37
ų
Cell a
6.4909
Å
Cell b
6.4909
Å
Cell c
6.4909
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH3Pd
Mg
4.00 · 20.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-0.1059
eV/atom
Corrected total energy
-68.1441
eV
Raw total energy
-68.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

MgH6 Mg(HPd)2 MgPd

Computed at

2024-08-07 19:26:43.523930

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: agm006790004).

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 agm006790004
data_agm006790004
_cell_length_a     6.49086
_cell_length_b     6.49086
_cell_length_c     6.49086
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       193.37109
_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 0.62500 0.62500 0.62500 1.00000
  Mg2 Mg 0.12500 0.62500 0.62500 1.00000
  Mg3 Mg 0.62500 0.62500 0.12500 1.00000
  Mg4 Mg 0.62500 0.12500 0.62500 1.00000
  H1 H 0.20577 0.20577 0.79423 1.00000
  H2 H 0.45577 0.45577 0.04423 1.00000
  H3 H 0.45577 0.04423 0.45577 1.00000
  H4 H 0.04423 0.04423 0.45577 1.00000
  H5 H 0.45577 0.04423 0.04423 1.00000
  H6 H 0.20577 0.79423 0.79423 1.00000
  H7 H 0.04423 0.45577 0.45577 1.00000
  H8 H 0.04423 0.45577 0.04423 1.00000
  H9 H 0.79423 0.20577 0.20577 1.00000
  H10 H 0.79423 0.79423 0.20577 1.00000
  H11 H 0.20577 0.79423 0.20577 1.00000
  H12 H 0.79423 0.20577 0.79423 1.00000
  Pd1 Pd 0.12500 0.12500 0.12500 1.00000
  Pd2 Pd 0.62500 0.12500 0.12500 1.00000
  Pd3 Pd 0.12500 0.12500 0.62500 1.00000
  Pd4 Pd 0.12500 0.62500 0.12500 1.00000
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