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MgAlPd

Alexandria ALEX

Alex-ID: agm005598554 · Space group: Imma (#74)

Basic Information

Formula
MgAlPd
Alex-ID
agm005598554
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.44
ų
Cell a
5.1758
Å
Cell b
5.1758
Å
Cell c
5.1758
Å
α angle
94.62
°
β angle
119.21
°
γ angle
115.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlPd
Mg
2.00 · 33.3%
Al
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.6356
eV/atom
Corrected total energy
-24.8794
eV
Raw total energy
-24.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

MgAlPd

Computed at

2023-06-17 19:08:16.225667

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: agm005598554).

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 agm005598554
data_agm005598554
_cell_length_a     5.17575
_cell_length_b     5.17575
_cell_length_c     5.17575
_cell_angle_alpha  94.61873
_cell_angle_beta   119.20646
_cell_angle_gamma  115.56388
_cell_volume       101.44195
_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 0.25000 0.11646 0.86646 1.00000
  Mg2 Mg 0.75000 0.88354 0.13354 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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