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Mg5Pd(PtAu)2

Alexandria ALEX

Alex-ID: agm005132299 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Pd(PtAu)2
Alex-ID
agm005132299
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
368.51
ų
Cell a
2.9891
Å
Cell b
11.1033
Å
Cell c
11.1033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Pd(PtAu)2
Mg
10.00 · 50.0%
Pd
2.00 · 10.0%
Pt
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.5519
eV/atom
Corrected total energy
-74.8313
eV
Raw total energy
-74.8313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mg6PdPt5 Mg6PdAu5 Mg4PdPt3

Computed at

2022-07-14 23:25:47.073836

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: agm005132299).

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 agm005132299
data_agm005132299
_cell_length_a     2.98914
_cell_length_b     11.10329
_cell_length_c     11.10329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.50968
_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 0.50000 0.16173 0.12760 1.00000
  Mg2 Mg 0.50000 0.83827 0.87240 1.00000
  Mg3 Mg 0.50000 0.12760 0.83827 1.00000
  Mg4 Mg 0.50000 0.66173 0.37240 1.00000
  Mg5 Mg 0.50000 0.87240 0.16173 1.00000
  Mg6 Mg 0.50000 0.33827 0.62760 1.00000
  Mg7 Mg 0.50000 0.62760 0.66173 1.00000
  Mg8 Mg 0.50000 0.37240 0.33827 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.14118 0.64118 1.00000
  Pt2 Pt 0.00000 0.85882 0.35882 1.00000
  Pt3 Pt 0.00000 0.64118 0.85882 1.00000
  Pt4 Pt 0.00000 0.35882 0.14118 1.00000
  Au1 Au 0.00000 0.65277 0.15277 1.00000
  Au2 Au 0.00000 0.34723 0.84723 1.00000
  Au3 Au 0.00000 0.15277 0.34723 1.00000
  Au4 Au 0.00000 0.84723 0.65277 1.00000
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