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Mg2Pd5Pt4

Alexandria ALEX

Alex-ID: agm005669109 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Pd5Pt4
Alex-ID
agm005669109
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.73
ų
Cell a
4.8978
Å
Cell b
4.8114
Å
Cell c
9.2758
Å
α angle
52.91
°
β angle
84.54
°
γ angle
80.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Pd5Pt4
Mg
2.00 · 18.2%
Pd
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.3820
eV/atom
Corrected total energy
-57.7078
eV
Raw total energy
-57.7078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
12.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_652_spg2

Decomposition

MgPd7 Mg2PdPt5 Pd3Pt2

Computed at

2023-06-22 02:34:57.004296

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: agm005669109).

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 agm005669109
data_agm005669109
_cell_length_a     4.89777
_cell_length_b     4.81140
_cell_length_c     9.27584
_cell_angle_alpha  52.90574
_cell_angle_beta   84.54284
_cell_angle_gamma  80.06307
_cell_volume       171.72743
_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 0.09767 0.25639 0.69581 1.00000
  Mg2 Mg 0.90233 0.74360 0.30420 1.00000
  Pd1 Pd 0.72198 0.19100 0.94717 1.00000
  Pd2 Pd 0.27802 0.80901 0.05283 1.00000
  Pd3 Pd 1.00000 0.99998 0.50000 1.00000
  Pd4 Pd 0.18454 0.53718 0.86965 1.00000
  Pd5 Pd 0.81547 0.46282 0.13035 1.00000
  Pt1 Pt 0.44940 0.35913 0.41468 1.00000
  Pt2 Pt 0.55060 0.64088 0.58532 1.00000
  Pt3 Pt 0.63975 0.91444 0.76640 1.00000
  Pt4 Pt 0.36024 0.08557 0.23360 1.00000
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