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MgAl6Pd5

Alexandria ALEX

Alex-ID: agm006136706 · Space group: Cmmm (#65)

Basic Information

Formula
MgAl6Pd5
Alex-ID
agm006136706
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
180.17
ų
Cell a
4.4060
Å
Cell b
6.1551
Å
Cell c
7.0468
Å
α angle
90.00
°
β angle
109.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl6Pd5
Mg
1.00 · 8.3%
Al
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-58.5984
eV
Raw total energy
-58.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
3.3347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mg2Al3Pd2 Al3Pd2 AlPd

Computed at

2023-08-31 21:29:24.592403

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: agm006136706).

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 agm006136706
data_agm006136706
_cell_length_a     4.40598
_cell_length_b     6.15510
_cell_length_c     7.04676
_cell_angle_alpha  90.00011
_cell_angle_beta   109.47366
_cell_angle_gamma  89.99999
_cell_volume       180.17081
_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 0.00000 0.00000 1.00000
  Al1 Al 0.82738 0.74855 0.65182 1.00000
  Al2 Al 0.82738 0.25145 0.65182 1.00000
  Al3 Al 0.50000 0.27166 1.00000 1.00000
  Al4 Al 0.50000 0.72834 0.00000 1.00000
  Al5 Al 0.17262 0.74855 0.34818 1.00000
  Al6 Al 0.17262 0.25145 0.34818 1.00000
  Pd1 Pd 0.66532 0.50000 0.33642 1.00000
  Pd2 Pd 0.34578 1.00000 0.69297 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.65422 0.00000 0.30703 1.00000
  Pd5 Pd 0.33468 0.50000 0.66358 1.00000
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