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Pm5SiSn5

Alexandria ALEX

Alex-ID: agm003672777 · Space group: C2/m (#12)

Basic Information

Formula
Pm5SiSn5
Alex-ID
agm003672777
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.72
ų
Cell a
5.7206
Å
Cell b
9.3111
Å
Cell c
6.7197
Å
α angle
107.22
°
β angle
90.00
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5SiSn5
Pm
5.00 · 45.5%
Si
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2494
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-54.6714
eV
Raw total energy
-54.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2862
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pm3Si4 PmSn2 PmSn

Computed at

2022-04-09 17:22:35.281359

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: agm003672777).

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 agm003672777
data_agm003672777
_cell_length_a     5.72056
_cell_length_b     9.31112
_cell_length_c     6.71974
_cell_angle_alpha  107.21730
_cell_angle_beta   90.00000
_cell_angle_gamma  107.88997
_cell_volume       323.72422
_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 0.84711 0.69422 0.10661 1.00000
  Pm2 Pm 0.84056 0.68112 0.62127 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.15944 0.31888 0.37873 1.00000
  Pm5 Pm 0.15289 0.30578 0.89339 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.68180 0.36360 0.19334 1.00000
  Sn2 Sn 0.63424 0.26847 0.61945 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.36576 0.73153 0.38055 1.00000
  Sn5 Sn 0.31820 0.63640 0.80666 1.00000
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