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MgH6PdAu2

Alexandria ALEX

Alex-ID: agm007703759 · Space group: Cc (#9)

Basic Information

Formula
MgH6PdAu2
Alex-ID
agm007703759
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
218.83
ų
Cell a
5.0749
Å
Cell b
7.2172
Å
Cell c
7.2236
Å
α angle
66.44
°
β angle
68.85
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6PdAu2
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-66.8212
eV
Raw total energy
-66.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5914
eV
DOS at Fermi level
0.6798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2197_spg15

Decomposition

MgPdAu2 H2

Computed at

2025-05-27 03:41:48

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: agm007703759).

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 agm007703759
data_agm007703759
_cell_length_a     5.07485
_cell_length_b     7.21717
_cell_length_c     7.22365
_cell_angle_alpha  66.44097
_cell_angle_beta   68.85460
_cell_angle_gamma  68.86783
_cell_volume       218.83048
_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 0.23930 0.78663 0.21783 1.00000
  Mg2 Mg 0.73936 0.21735 0.78637 1.00000
  H1 H 0.19721 0.15105 0.63069 1.00000
  H2 H 0.14918 0.47193 0.83438 1.00000
  H3 H 0.64950 0.83499 0.47174 1.00000
  H4 H 0.69805 0.63113 0.15106 1.00000
  H5 H 0.36907 0.73317 0.88840 1.00000
  H6 H 0.24355 0.05887 0.26638 1.00000
  H7 H 0.74343 0.26667 0.05811 1.00000
  H8 H 0.86617 0.88887 0.73547 1.00000
  H9 H 0.32051 0.64318 0.51911 1.00000
  H10 H 0.10728 0.48132 0.35718 1.00000
  H11 H 0.60719 0.35719 0.48115 1.00000
  H12 H 0.82045 0.51914 0.64299 1.00000
  Pd1 Pd 0.20817 0.41434 0.58829 1.00000
  Pd2 Pd 0.70822 0.58850 0.41429 1.00000
  Au1 Au 0.01633 0.70799 0.97496 1.00000
  Au2 Au 0.65138 0.03990 0.23319 1.00000
  Au3 Au 0.15142 0.23328 0.03949 1.00000
  Au4 Au 0.51423 0.97451 0.70891 1.00000
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