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MgPd7Pt4

Alexandria ALEX

Alex-ID: agm059705680 · Space group: P-1 (#2)

Basic Information

Formula
MgPd7Pt4
Alex-ID
agm059705680
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.43
ų
Cell a
4.8297
Å
Cell b
5.6042
Å
Cell c
7.4246
Å
α angle
101.58
°
β angle
109.24
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPd7Pt4
Mg
1.00 · 8.3%
Pd
7.00 · 58.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.1825
eV/atom
Corrected total energy
-64.4862
eV
Raw total energy
-64.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
21.5904
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB4C7_528_spg2

Decomposition

MgPd7 Mg2PdPt5 Pd3Pt2

Computed at

2024-11-07 22:23:26.609171

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: agm059705680).

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 agm059705680
data_agm059705680
_cell_length_a     4.82969
_cell_length_b     5.60418
_cell_length_c     7.42456
_cell_angle_alpha  101.57984
_cell_angle_beta   109.24497
_cell_angle_gamma  89.84407
_cell_volume       185.42736
_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 0.50017 0.75041 0.00197 1.00000
  Pd2 Pd 0.49983 0.24959 0.99803 1.00000
  Pd3 Pd 0.66856 0.66823 0.67105 1.00000
  Pd4 Pd 0.33144 0.33177 0.32895 1.00000
  Pd5 Pd 0.16655 0.91857 0.66893 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
  Pd7 Pd 0.83345 0.08143 0.33107 1.00000
  Pt1 Pt 0.33569 0.83133 0.33248 1.00000
  Pt2 Pt 0.66431 0.16867 0.66752 1.00000
  Pt3 Pt 0.16427 0.41650 0.66691 1.00000
  Pt4 Pt 0.83573 0.58350 0.33309 1.00000
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