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Sr2Pm3Sn2

Alexandria ALEX

Alex-ID: agm011978794 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Pm3Sn2
Alex-ID
agm011978794
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.43
ų
Cell a
7.0493
Å
Cell b
7.0493
Å
Cell c
8.8076
Å
α angle
76.87
°
β angle
76.87
°
γ angle
34.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pm3Sn2
Sr
2.00 · 28.6%
Pm
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.3884
eV/atom
Corrected total energy
-28.3551
eV
Raw total energy
-28.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Sr2Sn Pm5Sn3 Sr

Computed at

2024-06-01 18:57:28.569665

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: agm011978794).

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 agm011978794
data_agm011978794
_cell_length_a     7.04927
_cell_length_b     7.04927
_cell_length_c     8.80757
_cell_angle_alpha  76.86633
_cell_angle_beta   76.86633
_cell_angle_gamma  34.93702
_cell_volume       243.42655
_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 0.88679 0.88679 0.44199 1.00000
  Sr2 Sr 0.11321 0.11321 0.55801 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.73429 0.73429 0.85225 1.00000
  Pm3 Pm 0.26571 0.26571 0.14775 1.00000
  Sn1 Sn 0.57633 0.57633 0.22668 1.00000
  Sn2 Sn 0.42367 0.42367 0.77332 1.00000
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