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Pr3(SmSn2)2

Alexandria ALEX

Alex-ID: agm005681891 · Space group: P2_1/c (#14)

Basic Information

Formula
Pr3(SmSn2)2
Alex-ID
agm005681891
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
559.87
ų
Cell a
8.2027
Å
Cell b
9.5593
Å
Cell c
8.5469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmSn2)2
Pr
6.00 · 33.3%
Sm
4.00 · 22.2%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.7661
eV/atom
Corrected total energy
-93.4096
eV
Raw total energy
-93.4096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Pr2Sm3Sn4 Pr5Sn4

Computed at

2023-06-29 01:19:45.281753

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: agm005681891).

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 agm005681891
data_agm005681891
_cell_length_a     8.20274
_cell_length_b     9.55926
_cell_length_c     8.54695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.34204
_cell_volume       559.87462
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.62642 0.19345 0.81959 1.00000
  Pr4 Pr 0.87358 0.80655 0.31959 1.00000
  Pr5 Pr 0.37358 0.80655 0.18041 1.00000
  Pr6 Pr 0.12642 0.19345 0.68041 1.00000
  Sm1 Sm 0.50564 0.24591 0.32908 1.00000
  Sm2 Sm 0.99436 0.75409 0.82908 1.00000
  Sm3 Sm 0.49436 0.75409 0.67092 1.00000
  Sm4 Sm 0.00564 0.24591 0.17092 1.00000
  Sn1 Sn 0.73899 0.07870 0.46177 1.00000
  Sn2 Sn 0.76101 0.92130 0.96177 1.00000
  Sn3 Sn 0.26101 0.92130 0.53823 1.00000
  Sn4 Sn 0.23899 0.07870 0.03823 1.00000
  Sn5 Sn 0.88143 0.51305 0.13216 1.00000
  Sn6 Sn 0.61857 0.48695 0.63216 1.00000
  Sn7 Sn 0.11857 0.48695 0.86784 1.00000
  Sn8 Sn 0.38143 0.51305 0.36784 1.00000
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