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PmMg4Pb7

Alexandria ALEX

Alex-ID: agm003668751 · Space group: C2/m (#12)

Basic Information

Formula
PmMg4Pb7
Alex-ID
agm003668751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.06
ų
Cell a
5.9827
Å
Cell b
9.3795
Å
Cell c
7.4368
Å
α angle
77.25
°
β angle
66.28
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg4Pb7
Pm
1.00 · 8.3%
Mg
4.00 · 33.3%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-37.0664
eV
Raw total energy
-37.0664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm2MgPb5 MgPb Pb

Computed at

2022-04-20 10:52:48.545182

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: agm003668751).

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 agm003668751
data_agm003668751
_cell_length_a     5.98266
_cell_length_b     9.37952
_cell_length_c     7.43678
_cell_angle_alpha  77.25441
_cell_angle_beta   66.28204
_cell_angle_gamma  71.40228
_cell_volume       360.05672
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.55788 0.23314 0.65111 1.00000
  Mg2 Mg 0.44212 0.76686 0.34889 1.00000
  Mg3 Mg 0.70654 0.67899 0.90794 1.00000
  Mg4 Mg 0.29346 0.32101 0.09206 1.00000
  Pb1 Pb 0.78968 0.89239 0.52826 1.00000
  Pb2 Pb 0.21032 0.10761 0.47174 1.00000
  Pb3 Pb 0.07819 0.63341 0.21022 1.00000
  Pb4 Pb 0.92181 0.36659 0.78978 1.00000
  Pb5 Pb 0.33734 0.58766 0.73767 1.00000
  Pb6 Pb 0.50000 0.00000 0.00000 1.00000
  Pb7 Pb 0.66266 0.41234 0.26233 1.00000
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