Navigation

HEAS Data Platform · Materials Science Database

Pu(Mg3Pb2)2

Alexandria ALEX

Alex-ID: agm003663476 · Space group: P-6m2 (#187)

Basic Information

Formula
Pu(Mg3Pb2)2
Alex-ID
agm003663476
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
293.42
ų
Cell a
4.4006
Å
Cell b
8.7745
Å
Cell c
8.7745
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Mg3Pb2)2
Pu
1.00 · 9.1%
Mg
6.00 · 54.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-38.9241
eV
Raw total energy
-38.9241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8540
Total magnetisation
6.0554
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Mg2Pb Mg3Pb PuMgPb2

Computed at

2022-04-08 11:56:26.831479

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: agm003663476).

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 agm003663476
data_agm003663476
_cell_length_a     4.40061
_cell_length_b     8.77449
_cell_length_c     8.77449
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.41825
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.53654 0.07307 1.00000
  Mg2 Mg 0.50000 0.59858 0.79929 1.00000
  Mg3 Mg 0.00000 0.53654 0.46346 1.00000
  Mg4 Mg 0.00000 0.92693 0.46346 1.00000
  Mg5 Mg 0.50000 0.20071 0.79929 1.00000
  Mg6 Mg 0.50000 0.20071 0.40142 1.00000
  Pb1 Pb 0.50000 0.81779 0.63558 1.00000
  Pb2 Pb 0.50000 0.36442 0.18221 1.00000
  Pb3 Pb 0.50000 0.81779 0.18221 1.00000
  Pb4 Pb 0.00000 0.33333 0.66667 1.00000
Get direct link