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Pr5SmSn6

Alexandria ALEX

Alex-ID: agm003676419 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmSn6
Alex-ID
agm003676419
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.88
ų
Cell a
5.0687
Å
Cell b
10.4337
Å
Cell c
9.1557
Å
α angle
55.26
°
β angle
73.94
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmSn6
Pr
5.00 · 41.7%
Sm
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.6700
eV/atom
Corrected total energy
-60.6998
eV
Raw total energy
-60.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.8833
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

SmSn PrSn

Computed at

2022-04-10 04:49:58.220195

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: agm003676419).

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 agm003676419
data_agm003676419
_cell_length_a     5.06874
_cell_length_b     10.43371
_cell_length_c     9.15574
_cell_angle_alpha  55.26436
_cell_angle_beta   73.94187
_cell_angle_gamma  60.95718
_cell_volume       347.88239
_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 0.50000 0.16631 0.66738 1.00000
  Pr2 Pr 1.00000 0.33375 0.33251 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.66625 0.66749 1.00000
  Pr5 Pr 0.50000 0.83369 0.33262 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75102 0.08345 0.33081 1.00000
  Sn2 Sn 0.24898 0.58573 0.33081 1.00000
  Sn3 Sn 0.25220 0.24768 1.00000 1.00000
  Sn4 Sn 0.74780 0.75232 0.00000 1.00000
  Sn5 Sn 0.75102 0.41427 0.66919 1.00000
  Sn6 Sn 0.24898 0.91655 0.66919 1.00000
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