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Mg4Pd3Au

Alexandria ALEX

Alex-ID: agm016329946 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Pd3Au
Alex-ID
agm016329946
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.66
ų
Cell a
7.3268
Å
Cell b
7.3268
Å
Cell c
7.3268
Å
α angle
144.39
°
β angle
144.39
°
γ angle
51.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Pd3Au
Mg
4.00 · 50.0%
Pd
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.6983
eV/atom
Corrected total energy
-30.8208
eV
Raw total energy
-30.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1590_spg1

Decomposition

Mg3PdAu2 MgPd

Computed at

2025-02-27 11:27:10

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: agm016329946).

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 agm016329946
data_agm016329946
_cell_length_a     7.32676
_cell_length_b     7.32676
_cell_length_c     7.32676
_cell_angle_alpha  144.38599
_cell_angle_beta   144.38599
_cell_angle_gamma  51.25050
_cell_volume       132.65944
_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 0.37216 0.87216 0.50000 1.00000
  Mg2 Mg 0.62784 0.12784 0.50000 1.00000
  Mg3 Mg 0.12784 0.62784 0.50000 1.00000
  Mg4 Mg 0.87216 0.37216 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25166 0.25166 0.00000 1.00000
  Pd3 Pd 0.74834 0.74834 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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