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MgPd9Pt2

Alexandria ALEX

Alex-ID: agm046741564 · Space group: P-1 (#2)

Basic Information

Formula
MgPd9Pt2
Alex-ID
agm046741564
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.06
ų
Cell a
4.8359
Å
Cell b
6.2737
Å
Cell c
6.2243
Å
α angle
84.21
°
β angle
82.75
°
γ angle
82.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPd9Pt2
Mg
1.00 · 8.3%
Pd
9.00 · 75.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.1812
eV/atom
Corrected total energy
-62.6811
eV
Raw total energy
-62.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
22.4217
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C9_110_spg2

Decomposition

MgPd7 Mg2PdPt5 Pd3Pt2

Computed at

2025-02-27 11:35:36

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: agm046741564).

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 agm046741564
data_agm046741564
_cell_length_a     4.83585
_cell_length_b     6.27365
_cell_length_c     6.22431
_cell_angle_alpha  84.20582
_cell_angle_beta   82.74759
_cell_angle_gamma  82.54992
_cell_volume       185.05588
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.74862 0.08328 0.41429 1.00000
  Pd2 Pd 0.25138 0.91672 0.58571 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.24555 0.24976 0.24909 1.00000
  Pd5 Pd 0.50278 0.16473 0.83488 1.00000
  Pd6 Pd 0.00189 0.33213 0.66845 1.00000
  Pd7 Pd 0.75445 0.75024 0.75091 1.00000
  Pd8 Pd 0.99811 0.66787 0.33155 1.00000
  Pd9 Pd 0.49722 0.83527 0.16512 1.00000
  Pt1 Pt 0.74838 0.41716 0.08206 1.00000
  Pt2 Pt 0.25162 0.58284 0.91794 1.00000
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