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Pm6Si4Pb

Alexandria ALEX

Alex-ID: agm003661476 · Space group: I-42m (#121)

Basic Information

Formula
Pm6Si4Pb
Alex-ID
agm003661476
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
299.69
ų
Cell a
7.5176
Å
Cell b
7.5176
Å
Cell c
7.5176
Å
α angle
89.72
°
β angle
120.16
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Si4Pb
Pm
6.00 · 54.5%
Si
4.00 · 36.4%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-59.2399
eV
Raw total energy
-59.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
9.8550
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Pm5Si2Pb PmSi Pm5Pb3

Computed at

2022-04-08 13:09:38.534914

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: agm003661476).

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 agm003661476
data_agm003661476
_cell_length_a     7.51765
_cell_length_b     7.51765
_cell_length_c     7.51765
_cell_angle_alpha  89.72236
_cell_angle_beta   120.16043
_cell_angle_gamma  120.16043
_cell_volume       299.68898
_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 1.00000 0.91470 0.54279 1.00000
  Pm2 Pm 1.00000 0.54279 0.91470 1.00000
  Pm3 Pm 0.62809 0.08530 0.08530 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.37191 0.45721 0.45721 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Si1 Si 1.00000 0.29893 0.56845 1.00000
  Si2 Si 0.73048 0.43155 0.43155 1.00000
  Si3 Si 1.00000 0.56845 0.29893 1.00000
  Si4 Si 0.26952 0.70107 0.70107 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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