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Mg4PdPb3

Alexandria ALEX

Alex-ID: agm005999047 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4PdPb3
Alex-ID
agm005999047
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.75
ų
Cell a
3.4078
Å
Cell b
3.4078
Å
Cell c
16.1671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4PdPb3
Pb
3.00 · 37.5%
Mg
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.2213
eV/atom
Corrected total energy
-24.4665
eV
Raw total energy
-24.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Mg6PdPb2 MgPd Pb

Computed at

2023-09-29 17:47:33.467733

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: agm005999047).

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 agm005999047
data_agm005999047
_cell_length_a     3.40782
_cell_length_b     3.40782
_cell_length_c     16.16708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.75255
_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
  Pb1 Pb 0.50000 0.50000 0.22699 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.77301 1.00000
  Mg1 Mg 0.00000 0.00000 0.90992 1.00000
  Mg2 Mg 0.00000 0.00000 0.09008 1.00000
  Mg3 Mg 0.00000 0.00000 0.36275 1.00000
  Mg4 Mg 0.00000 0.00000 0.63725 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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