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Mg2PPd5

Alexandria ALEX

Alex-ID: agm003474591 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg2PPd5
Alex-ID
agm003474591
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.85
ų
Cell a
4.4702
Å
Cell b
5.7705
Å
Cell c
5.7705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PPd5
Mg
2.00 · 25.0%
P
1.00 · 12.5%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-37.6481
eV
Raw total energy
-37.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_23_spg123

Decomposition

Mg3(P3Pd10)2 MgPPd5 MgPd

Computed at

2022-02-21 02:45:46.546735

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: agm003474591).

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 agm003474591
data_agm003474591
_cell_length_a     4.47022
_cell_length_b     5.77049
_cell_length_c     5.77049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.85183
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.72880 0.72880 1.00000
  Pd2 Pd 0.00000 0.27120 0.72880 1.00000
  Pd3 Pd 0.00000 0.72880 0.27120 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.27120 0.27120 1.00000
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