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Pm12SiSn6

Alexandria ALEX

Alex-ID: agm003688198 · Space group: R-3 (#148)

Basic Information

Formula
Pm12SiSn6
Alex-ID
agm003688198
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
674.08
ų
Cell a
8.9032
Å
Cell b
8.9032
Å
Cell c
8.9032
Å
α angle
99.34
°
β angle
99.34
°
γ angle
99.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12SiSn6
Pm
12.00 · 63.2%
Si
1.00 · 5.3%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
-0.4206
eV/atom
Corrected total energy
-94.4390
eV
Raw total energy
-94.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
20.1142
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Pm5Si2Sn Pm5Sn3 Pm

Computed at

2022-04-13 06:42:52.560900

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: agm003688198).

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 agm003688198
data_agm003688198
_cell_length_a     8.90317
_cell_length_b     8.90317
_cell_length_c     8.90317
_cell_angle_alpha  99.34484
_cell_angle_beta   99.34484
_cell_angle_gamma  99.34484
_cell_volume       674.08216
_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 0.81011 0.57359 0.43671 1.00000
  Pm2 Pm 0.43671 0.81011 0.57359 1.00000
  Pm3 Pm 0.57359 0.43671 0.81011 1.00000
  Pm4 Pm 0.18989 0.42641 0.56329 1.00000
  Pm5 Pm 0.56329 0.18989 0.42641 1.00000
  Pm6 Pm 0.42641 0.56329 0.18989 1.00000
  Pm7 Pm 0.06203 0.96534 0.32025 1.00000
  Pm8 Pm 0.03466 0.67975 0.93797 1.00000
  Pm9 Pm 0.67975 0.93797 0.03466 1.00000
  Pm10 Pm 0.93797 0.03466 0.67975 1.00000
  Pm11 Pm 0.96534 0.32025 0.06203 1.00000
  Pm12 Pm 0.32025 0.06203 0.96534 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.69651 0.87506 0.37562 1.00000
  Sn2 Sn 0.62438 0.30349 0.12494 1.00000
  Sn3 Sn 0.12494 0.62438 0.30349 1.00000
  Sn4 Sn 0.30349 0.12494 0.62438 1.00000
  Sn5 Sn 0.37562 0.69651 0.87506 1.00000
  Sn6 Sn 0.87506 0.37562 0.69651 1.00000
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