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Mg3H9Pd4

Alexandria ALEX

Alex-ID: agm006367408 · Space group: P1 (#1)

Basic Information

Formula
Mg3H9Pd4
Alex-ID
agm006367408
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.03
ų
Cell a
4.4682
Å
Cell b
5.2215
Å
Cell c
7.8535
Å
α angle
98.58
°
β angle
79.22
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H9Pd4
Mg
3.00 · 18.8%
H
9.00 · 56.3%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.2693
eV/atom
Corrected total energy
-59.0210
eV
Raw total energy
-59.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_87_spg1

Decomposition

MgH6 Mg(HPd)2 MgPd

Computed at

2024-02-25 06:22:35

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: agm006367408).

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 agm006367408
data_agm006367408
_cell_length_a     4.46819
_cell_length_b     5.22154
_cell_length_c     7.85353
_cell_angle_alpha  98.57649
_cell_angle_beta   79.21902
_cell_angle_gamma  117.64927
_cell_volume       159.03135
_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 0.96422 0.09564 0.13739 1.00000
  Mg2 Mg 0.12913 0.72285 0.36515 1.00000
  Mg3 Mg 0.23255 0.24781 0.73188 1.00000
  H1 H 0.13410 0.77027 0.08768 1.00000
  H2 H 0.39743 0.48543 0.18316 1.00000
  H3 H 0.80651 0.19848 0.94718 1.00000
  H4 H 0.08337 0.36471 0.53433 1.00000
  H5 H 0.57579 0.10307 0.32825 1.00000
  H6 H 0.70233 0.68041 0.52444 1.00000
  H7 H 0.39275 0.92577 0.67109 1.00000
  H8 H 0.53849 0.60379 0.86365 1.00000
  H9 H 0.03953 0.64618 0.82790 1.00000
  Pd1 Pd 0.44256 0.38366 0.38088 1.00000
  Pd2 Pd 0.73038 0.02324 0.49971 1.00000
  Pd3 Pd 0.72951 0.52211 0.00813 1.00000
  Pd4 Pd 0.42755 0.90041 0.88777 1.00000
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