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Mg6Pd3RhAu2

Alexandria ALEX

Alex-ID: agm035016014 · Space group: Immm (#71)

Basic Information

Formula
Mg6Pd3RhAu2
Alex-ID
agm035016014
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.42
ų
Cell a
7.8594
Å
Cell b
7.8594
Å
Cell c
7.8594
Å
α angle
146.31
°
β angle
131.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Pd3RhAu2
Mg
6.00 · 50.0%
Pd
3.00 · 25.0%
Rh
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6558
eV/atom
Corrected total energy
-46.9217
eV
Raw total energy
-46.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Mg3PdAu2 Mg3Pd2Rh

Computed at

2025-01-22 19:33:50

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: agm035016014).

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 agm035016014
data_agm035016014
_cell_length_a     7.85936
_cell_length_b     7.85936
_cell_length_c     7.85936
_cell_angle_alpha  146.31101
_cell_angle_beta   131.95647
_cell_angle_gamma  59.95854
_cell_volume       198.42094
_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 0.09305 0.33803 0.75502 1.00000
  Mg2 Mg 0.41700 0.66197 0.75502 1.00000
  Mg3 Mg 0.90695 0.66197 0.24498 1.00000
  Mg4 Mg 0.73956 0.00000 0.73956 1.00000
  Mg5 Mg 0.26044 0.00000 0.26044 1.00000
  Mg6 Mg 0.58300 0.33803 0.24498 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.33168 0.83168 0.50000 1.00000
  Pd3 Pd 0.66832 0.16832 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.83217 0.83217 0.00000 1.00000
  Au2 Au 0.16783 0.16783 0.00000 1.00000
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