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Mg4Pd2PtRh

Alexandria ALEX

Alex-ID: agm031816722 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg4Pd2PtRh
Alex-ID
agm031816722
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.49
ų
Cell a
7.7285
Å
Cell b
7.7285
Å
Cell c
7.7285
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Pd2PtRh
Mg
4.00 · 50.0%
Pd
2.00 · 25.0%
Pt
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.7277
eV/atom
Corrected total energy
-36.0248
eV
Raw total energy
-36.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Mg6Pd2Pt3Rh Mg3Pd2Rh

Computed at

2024-11-07 22:04:35.266748

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: agm031816722).

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 agm031816722
data_agm031816722
_cell_length_a     7.72852
_cell_length_b     7.72852
_cell_length_c     7.72852
_cell_angle_alpha  33.53594
_cell_angle_beta   33.53594
_cell_angle_gamma  33.53594
_cell_volume       125.49256
_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 0.37587 0.37587 0.37587 1.00000
  Mg2 Mg 0.87429 0.87429 0.87429 1.00000
  Mg3 Mg 0.12571 0.12571 0.12571 1.00000
  Mg4 Mg 0.62413 0.62413 0.62413 1.00000
  Pd1 Pd 0.74981 0.74981 0.74981 1.00000
  Pd2 Pd 0.25019 0.25019 0.25019 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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