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Mg(Pd4Au)2

Alexandria ALEX

Alex-ID: agm050351908 · Space group: P-1 (#2)

Basic Information

Formula
Mg(Pd4Au)2
Alex-ID
agm050351908
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.12
ų
Cell a
4.8994
Å
Cell b
4.8910
Å
Cell c
7.4601
Å
α angle
89.87
°
β angle
96.28
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Pd4Au)2
Mg
1.00 · 9.1%
Pd
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.2142
eV/atom
Corrected total energy
-52.0485
eV
Raw total energy
-52.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
17.6777
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C8_409_spg12

Decomposition

MgPd7 Pd3Au Mg(Pd3Au)2

Computed at

2024-11-07 22:22:35.556727

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: agm050351908).

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 agm050351908
data_agm050351908
_cell_length_a     4.89941
_cell_length_b     4.89099
_cell_length_c     7.46011
_cell_angle_alpha  89.87361
_cell_angle_beta   96.27861
_cell_angle_gamma  99.72453
_cell_volume       175.11679
_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 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.54778 0.59312 0.17753 1.00000
  Pd2 Pd 0.91209 0.31837 0.63942 1.00000
  Pd3 Pd 0.81678 0.13821 0.26607 1.00000
  Pd4 Pd 0.27118 0.04392 0.08872 1.00000
  Pd5 Pd 0.18322 0.86179 0.73393 1.00000
  Pd6 Pd 0.08791 0.68163 0.36058 1.00000
  Pd7 Pd 0.45222 0.40688 0.82247 1.00000
  Pd8 Pd 0.72882 0.95608 0.91128 1.00000
  Au1 Au 0.35993 0.22755 0.45189 1.00000
  Au2 Au 0.64007 0.77245 0.54811 1.00000
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