Navigation

HEAS Data Platform · Materials Science Database

Mg6Pd2Pb

Alexandria ALEX

Alex-ID: agm005704996 · Space group: Immm (#71)

Basic Information

Formula
Mg6Pd2Pb
Alex-ID
agm005704996
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.35
ų
Cell a
7.9674
Å
Cell b
7.9674
Å
Cell c
7.9674
Å
α angle
101.91
°
β angle
113.40
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Pd2Pb
Mg
12.00 · 66.7%
Pd
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.3481
eV/atom
Corrected total energy
-53.5898
eV
Raw total energy
-53.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
6.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Mg2Pd Mg6PdPb2

Computed at

2023-07-08 15:57:15.377162

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: agm005704996).

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 agm005704996
data_agm005704996
_cell_length_a     7.96744
_cell_length_b     7.96744
_cell_length_c     7.96744
_cell_angle_alpha  101.91029
_cell_angle_beta   113.39946
_cell_angle_gamma  113.35836
_cell_volume       384.35407
_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 0.51554 0.81441 0.70113 1.00000
  Mg2 Mg 0.48446 0.18559 0.29887 1.00000
  Mg3 Mg 0.11327 0.81441 0.29887 1.00000
  Mg4 Mg 0.88673 0.18559 0.70113 1.00000
  Mg5 Mg 0.78647 0.03461 0.24814 1.00000
  Mg6 Mg 0.21353 0.96539 0.75186 1.00000
  Mg7 Mg 0.21353 0.46166 0.24814 1.00000
  Mg8 Mg 0.78647 0.53834 0.75186 1.00000
  Mg9 Mg 0.69257 0.33962 0.03219 1.00000
  Mg10 Mg 0.30743 0.66038 0.96781 1.00000
  Mg11 Mg 0.30743 0.33962 0.64704 1.00000
  Mg12 Mg 0.69257 0.66038 0.35296 1.00000
  Pd1 Pd 0.50000 0.13857 0.63857 1.00000
  Pd2 Pd 0.50000 0.86143 0.36143 1.00000
  Pd3 Pd 0.67090 0.67090 1.00000 1.00000
  Pd4 Pd 0.32910 0.32910 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link