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Pr3(SmSn2)2

Alexandria ALEX

Alex-ID: agm003341985 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(SmSn2)2
Alex-ID
agm003341985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.36
ų
Cell a
4.9392
Å
Cell b
6.3221
Å
Cell c
10.2709
Å
α angle
97.36
°
β angle
90.00
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmSn2)2
Pr
3.00 · 33.3%
Sm
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.6047
eV/atom
Corrected total energy
-45.2523
eV
Raw total energy
-45.2523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
7.0120
Total magnetisation
0.4072
μB

Additional Information

Prototype ID

A2B3C4_448_spg12

Decomposition

Pr5Sn4 Pr2Sm3Sn4

Computed at

2022-01-30 05:04:01.884887

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: agm003341985).

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 agm003341985
data_agm003341985
_cell_length_a     4.93919
_cell_length_b     6.32211
_cell_length_c     10.27095
_cell_angle_alpha  97.36296
_cell_angle_beta   90.00000
_cell_angle_gamma  112.99360
_cell_volume       292.36432
_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 0.37481 0.74962 0.58226 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62519 0.25038 0.41774 1.00000
  Sm1 Sm 0.32453 0.64905 0.18475 1.00000
  Sm2 Sm 0.67547 0.35095 0.81525 1.00000
  Sn1 Sn 0.65075 0.30149 0.11750 1.00000
  Sn2 Sn 0.09009 0.18017 0.62927 1.00000
  Sn3 Sn 0.90991 0.81983 0.37073 1.00000
  Sn4 Sn 0.34925 0.69851 0.88250 1.00000
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