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Mg2PPd3

Alexandria ALEX

Alex-ID: agm002159776 · Space group: R-3m (#166)

Basic Information

Formula
Mg2PPd3
Alex-ID
agm002159776
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.21
ų
Cell a
4.8933
Å
Cell b
4.8934
Å
Cell c
4.8933
Å
α angle
68.18
°
β angle
68.18
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PPd3
P
1.00 · 16.7%
Mg
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.6383
eV/atom
Corrected total energy
-28.0074
eV
Raw total energy
-28.0074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

MgPPd2 MgPd

Computed at

2018-05-24 15:05:40

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: agm002159776).

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 agm002159776
data_agm002159776
_cell_length_a     4.89328
_cell_length_b     4.89341
_cell_length_c     4.89328
_cell_angle_alpha  68.18278
_cell_angle_beta   68.18104
_cell_angle_gamma  68.18278
_cell_volume       97.20657
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.37286 0.37286 0.37286 1.00000
  Mg2 Mg 0.62714 0.62714 0.62714 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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