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Pm4SnSe2

Alexandria ALEX

Alex-ID: agm003453074 · Space group: I4_1/amd (#141)

Basic Information

Formula
Pm4SnSe2
Alex-ID
agm003453074
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
420.78
ų
Cell a
8.1723
Å
Cell b
8.1724
Å
Cell c
8.1837
Å
α angle
108.68
°
β angle
108.70
°
γ angle
111.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SnSe2
Pm
8.00 · 57.1%
Sn
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-1.2352
eV/atom
Corrected total energy
-77.2659
eV
Raw total energy
-77.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
11.1520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Pm5Sn3Se Pm PmSe

Computed at

2022-03-01 03:50:59.796559

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: agm003453074).

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 agm003453074
data_agm003453074
_cell_length_a     8.17234
_cell_length_b     8.17236
_cell_length_c     8.18365
_cell_angle_alpha  108.67854
_cell_angle_beta   108.69690
_cell_angle_gamma  110.99773
_cell_volume       420.78309
_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 0.93061 0.24687 0.31704 1.00000
  Pm2 Pm 0.31939 0.50315 0.18294 1.00000
  Pm3 Pm 0.92981 0.61356 0.68295 1.00000
  Pm4 Pm 0.75150 0.06817 0.68230 1.00000
  Pm5 Pm 0.38588 0.06921 0.31770 1.00000
  Pm6 Pm 0.32021 0.13646 0.81706 1.00000
  Pm7 Pm 0.49847 0.68182 0.81771 1.00000
  Pm8 Pm 0.86410 0.68075 0.18229 1.00000
  Sn1 Sn 0.24909 0.74908 0.50000 1.00000
  Sn2 Sn 0.00093 0.00094 1.00000 1.00000
  Se1 Se 0.62500 0.37500 0.74999 1.00000
  Se2 Se 0.62501 0.87501 0.25001 1.00000
  Se3 Se 0.62499 0.37500 0.25001 1.00000
  Se4 Se 0.12498 0.37498 0.74999 1.00000
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