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Mg2Pd7Au3

Alexandria ALEX

Alex-ID: agm005605231 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2Pd7Au3
Alex-ID
agm005605231
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.68
ų
Cell a
4.0017
Å
Cell b
4.1118
Å
Cell c
13.1481
Å
α angle
99.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Pd7Au3
Mg
2.00 · 16.7%
Pd
7.00 · 58.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-51.6483
eV
Raw total energy
-51.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

MgPd2Au MgPd3Au2 Mg(Pd3Au)2

Computed at

2023-06-13 11:47:52.275098

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: agm005605231).

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 agm005605231
data_agm005605231
_cell_length_a     4.00168
_cell_length_b     4.11178
_cell_length_c     13.14806
_cell_angle_alpha  98.99591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.67721
_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 0.84851 0.69701 1.00000
  Mg2 Mg 0.00000 0.15149 0.30299 1.00000
  Pd1 Pd 0.00000 0.42273 0.84546 1.00000
  Pd2 Pd 0.00000 0.71969 0.43939 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.57727 0.15454 1.00000
  Pd5 Pd 0.50000 0.07590 0.15180 1.00000
  Pd6 Pd 0.50000 0.92410 0.84820 1.00000
  Pd7 Pd 0.00000 0.28031 0.56061 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.65116 0.30233 1.00000
  Au3 Au 0.50000 0.34884 0.69767 1.00000
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