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Mg6PdPb

Alexandria ALEX

Alex-ID: agm005771278 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg6PdPb
Alex-ID
agm005771278
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.86
ų
Cell a
7.5035
Å
Cell b
7.5035
Å
Cell c
7.5035
Å
α angle
140.16
°
β angle
140.16
°
γ angle
57.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6PdPb
Mg
6.00 · 75.0%
Pd
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-19.6323
eV
Raw total energy
-19.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Mg29Pd4 Mg6PdPb2 Mg3Pd

Computed at

2023-07-30 13:54:43.329208

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: agm005771278).

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 agm005771278
data_agm005771278
_cell_length_a     7.50347
_cell_length_b     7.50347
_cell_length_c     7.50347
_cell_angle_alpha  140.16430
_cell_angle_beta   140.16430
_cell_angle_gamma  57.60392
_cell_volume       171.85742
_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 0.23853 0.23853 0.00000 1.00000
  Mg2 Mg 0.88035 0.38035 0.50000 1.00000
  Mg3 Mg 0.38035 0.88035 0.50000 1.00000
  Mg4 Mg 0.11965 0.61965 0.50000 1.00000
  Mg5 Mg 0.76147 0.76147 0.00000 1.00000
  Mg6 Mg 0.61965 0.11965 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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