Navigation

HEAS Data Platform · Materials Science Database

MgAl2Pd3

Alexandria ALEX

Alex-ID: agm017190571 · Space group: C2/m (#12)

Basic Information

Formula
MgAl2Pd3
Alex-ID
agm017190571
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.02
ų
Cell a
5.3787
Å
Cell b
5.3787
Å
Cell c
6.9235
Å
α angle
74.88
°
β angle
105.12
°
γ angle
108.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2Pd3
Mg
2.00 · 16.7%
Al
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.8461
eV/atom
Corrected total energy
-59.4812
eV
Raw total energy
-59.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
3.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_201_spg2

Decomposition

MgAlPd2 AlPd

Computed at

2025-02-05 14:18:31

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: agm017190571).

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 agm017190571
data_agm017190571
_cell_length_a     5.37865
_cell_length_b     5.37865
_cell_length_c     6.92348
_cell_angle_alpha  74.88311
_cell_angle_beta   105.11689
_cell_angle_gamma  108.33411
_cell_volume       180.02313
_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 0.41790 0.58210 0.16616 1.00000
  Mg2 Mg 0.58210 0.41790 0.83384 1.00000
  Al1 Al 0.25379 0.74621 0.50311 1.00000
  Al2 Al 0.74621 0.25379 0.49689 1.00000
  Al3 Al 0.91374 0.08626 0.16161 1.00000
  Al4 Al 0.08626 0.91374 0.83839 1.00000
  Pd1 Pd 0.41205 0.07507 0.17615 1.00000
  Pd2 Pd 0.76387 0.76387 0.50000 1.00000
  Pd3 Pd 0.07507 0.41205 0.82385 1.00000
  Pd4 Pd 0.92493 0.58795 0.17615 1.00000
  Pd5 Pd 0.23613 0.23613 0.50000 1.00000
  Pd6 Pd 0.58795 0.92493 0.82385 1.00000
Get direct link