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Sr(Pm3Sn2)2

Alexandria ALEX

Alex-ID: agm003661687 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Pm3Sn2)2
Alex-ID
agm003661687
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
400.62
ų
Cell a
8.3001
Å
Cell b
8.3001
Å
Cell c
8.3001
Å
α angle
88.97
°
β angle
120.60
°
γ angle
120.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Pm3Sn2)2
Sr
1.00 · 9.1%
Pm
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2964
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-50.4558
eV
Raw total energy
-50.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
12.0711
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sr2Sn Pm5Sn3 Sr

Computed at

2022-04-08 13:52:26.060308

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: agm003661687).

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 agm003661687
data_agm003661687
_cell_length_a     8.30013
_cell_length_b     8.30013
_cell_length_c     8.30013
_cell_angle_alpha  88.97009
_cell_angle_beta   120.59639
_cell_angle_gamma  120.59639
_cell_volume       400.61785
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 1.00000 0.82330 0.51213 1.00000
  Pm2 Pm 1.00000 0.51213 0.82330 1.00000
  Pm3 Pm 0.68882 0.17670 0.17670 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.31118 0.48787 0.48787 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.18259 0.62001 1.00000
  Sn2 Sn 0.56258 0.37999 0.37999 1.00000
  Sn3 Sn 0.00000 0.62001 0.18259 1.00000
  Sn4 Sn 0.43742 0.81741 0.81741 1.00000
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