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Mg3(AlPd)4

Alexandria ALEX

Alex-ID: agm003379320 · Space group: Immm (#71)

Basic Information

Formula
Mg3(AlPd)4
Alex-ID
agm003379320
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.51
ų
Cell a
4.0430
Å
Cell b
7.5128
Å
Cell c
7.6399
Å
α angle
119.45
°
β angle
105.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(AlPd)4
Mg
3.00 · 27.3%
Al
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.5935
eV/atom
Corrected total energy
-47.0659
eV
Raw total energy
-47.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
2.6828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

MgAlPd AlPd

Computed at

2022-02-09 04:14:45.995650

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: agm003379320).

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 agm003379320
data_agm003379320
_cell_length_a     4.04298
_cell_length_b     7.51278
_cell_length_c     7.63988
_cell_angle_alpha  119.45117
_cell_angle_beta   105.34303
_cell_angle_gamma  90.00000
_cell_volume       192.51201
_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 0.11246 0.11246 0.22493 1.00000
  Mg2 Mg 0.88754 0.88754 0.77507 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.32411 0.13956 0.64822 1.00000
  Al2 Al 0.67589 0.49133 0.35178 1.00000
  Al3 Al 0.67589 0.86044 0.35178 1.00000
  Al4 Al 0.32411 0.50867 0.64822 1.00000
  Pd1 Pd 0.23983 0.73983 0.47967 1.00000
  Pd2 Pd 0.76017 0.26017 0.52033 1.00000
  Pd3 Pd 0.50000 0.81954 0.00000 1.00000
  Pd4 Pd 0.50000 0.18046 0.00000 1.00000
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