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Pm7Sn5

Alexandria ALEX

Alex-ID: agm003293189 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Sn5
Alex-ID
agm003293189
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.07
ų
Cell a
4.4556
Å
Cell b
7.7587
Å
Cell c
13.0049
Å
α angle
107.42
°
β angle
90.00
°
γ angle
106.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Sn5
Pm
7.00 · 58.3%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-0.5433
eV/atom
Corrected total energy
-59.7876
eV
Raw total energy
-59.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.8653
Total magnetisation
0.9475
μB

Additional Information

Prototype ID

A5B7_104_spg12

Decomposition

Pm4Sn3 Pm5Sn3

Computed at

2022-01-17 05:51:54.374863

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: agm003293189).

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 agm003293189
data_agm003293189
_cell_length_a     4.45564
_cell_length_b     7.75872
_cell_length_c     13.00489
_cell_angle_alpha  107.42119
_cell_angle_beta   90.00000
_cell_angle_gamma  106.68666
_cell_volume       409.07180
_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 0.27043 0.54086 0.65269 1.00000
  Pm2 Pm 0.72957 0.45914 0.34731 1.00000
  Pm3 Pm 0.95081 0.90161 0.21613 1.00000
  Pm4 Pm 0.04919 0.09839 0.78387 1.00000
  Pm5 Pm 0.65887 0.31774 0.04161 1.00000
  Pm6 Pm 0.50000 0.00000 0.50000 1.00000
  Pm7 Pm 0.34113 0.68226 0.95839 1.00000
  Sn1 Sn 0.11714 0.23427 0.42855 1.00000
  Sn2 Sn 0.88286 0.76573 0.57145 1.00000
  Sn3 Sn 0.29829 0.59658 0.20157 1.00000
  Sn4 Sn 0.70171 0.40342 0.79843 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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