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Mg3PdPb

Alexandria ALEX

Alex-ID: agm005802492 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Mg3PdPb
Alex-ID
agm005802492
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
219.73
ų
Cell a
3.1304
Å
Cell b
7.8696
Å
Cell c
8.9194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3PdPb
Mg
6.00 · 60.0%
Pd
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-30.6680
eV
Raw total energy
-30.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4939_spg51

Decomposition

Mg6PdPb2 MgPd Pb

Computed at

2023-07-09 09:51:00.831231

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: agm005802492).

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 agm005802492
data_agm005802492
_cell_length_a     3.13044
_cell_length_b     7.86964
_cell_length_c     8.91937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.73219
_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 0.00000 0.78017 0.45172 1.00000
  Mg2 Mg 0.00000 0.21983 0.54828 1.00000
  Mg3 Mg 0.00000 0.21983 0.95172 1.00000
  Mg4 Mg 0.00000 0.55690 0.75000 1.00000
  Mg5 Mg 0.00000 0.78017 0.04828 1.00000
  Mg6 Mg 0.00000 0.44310 0.25000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.94331 0.75000 1.00000
  Pb2 Pb 0.50000 0.05669 0.25000 1.00000
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