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Pr8Sm6Sn

Alexandria ALEX

Alex-ID: agm006017435 · Space group: P-3 (#147)

Basic Information

Formula
Pr8Sm6Sn
Alex-ID
agm006017435
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
520.72
ų
Cell a
6.7462
Å
Cell b
9.4408
Å
Cell c
9.4408
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Sm6Sn
Pr
8.00 · 53.3%
Sm
6.00 · 40.0%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.0280
eV/atom
Corrected total energy
-70.1948
eV
Raw total energy
-70.1948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.2466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Sm5Sn3 PrSm4 Pr

Computed at

2023-08-31 14:40:37.753503

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: agm006017435).

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 agm006017435
data_agm006017435
_cell_length_a     6.74624
_cell_length_b     9.44077
_cell_length_c     9.44077
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       520.72330
_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 0.82087 0.04139 0.27033 1.00000
  Pr2 Pr 0.82087 0.72967 0.77105 1.00000
  Pr3 Pr 0.82087 0.22894 0.95861 1.00000
  Pr4 Pr 0.17914 0.95861 0.72967 1.00000
  Pr5 Pr 0.17914 0.27033 0.22894 1.00000
  Pr6 Pr 0.17914 0.77106 0.04139 1.00000
  Pr7 Pr 0.87327 0.33333 0.66667 1.00000
  Pr8 Pr 0.12673 0.66667 0.33333 1.00000
  Sm1 Sm 0.66162 0.65159 0.09430 1.00000
  Sm2 Sm 0.66162 0.90570 0.55729 1.00000
  Sm3 Sm 0.66162 0.44271 0.34841 1.00000
  Sm4 Sm 0.33839 0.34841 0.90570 1.00000
  Sm5 Sm 0.33839 0.09430 0.44272 1.00000
  Sm6 Sm 0.33839 0.55728 0.65159 1.00000
  Sn1 Sn 0.49996 0.00000 0.00000 1.00000
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