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MgPd6Pt

Alexandria ALEX

Alex-ID: agm005755732 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgPd6Pt
Alex-ID
agm005755732
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.12
ų
Cell a
4.0204
Å
Cell b
5.5563
Å
Cell c
5.5563
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPd6Pt
Mg
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.2388
eV/atom
Corrected total energy
-40.7498
eV
Raw total energy
-40.7498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6672
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

MgPd7 Mg2PdPt5 Pd3Pt2

Computed at

2023-07-24 23:14:11.032955

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: agm005755732).

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 agm005755732
data_agm005755732
_cell_length_a     4.02045
_cell_length_b     5.55634
_cell_length_c     5.55634
_cell_angle_alpha  89.99091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.12297
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74963 0.25037 1.00000
  Pd2 Pd 0.00000 0.25037 0.74963 1.00000
  Pd3 Pd 0.00000 0.74956 0.74956 1.00000
  Pd4 Pd 0.00000 0.25044 0.25044 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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