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Pr8SiSn6

Alexandria ALEX

Alex-ID: agm072415397 · Space group: R-3 (#148)

Basic Information

Formula
Pr8SiSn6
Alex-ID
agm072415397
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
502.77
ų
Cell a
8.2785
Å
Cell b
8.2785
Å
Cell c
8.2785
Å
α angle
72.60
°
β angle
72.60
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SiSn6
Pr
8.00 · 53.3%
Si
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.6084
eV/atom
Corrected total energy
-76.8373
eV
Raw total energy
-76.8373
eV

Electronic Structure

Indirect band gap
0.0004
eV
Direct band gap
0.0332
eV
DOS at Fermi level
12.8499
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pr5Sn4 PrSi PrSn

Computed at

2024-10-07 07:54:31.515113

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: agm072415397).

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 agm072415397
data_agm072415397
_cell_length_a     8.27848
_cell_length_b     8.27848
_cell_length_c     8.27848
_cell_angle_alpha  72.60403
_cell_angle_beta   72.60403
_cell_angle_gamma  72.60403
_cell_volume       502.76708
_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 0.31443 0.31443 0.31443 1.00000
  Pr2 Pr 0.68557 0.68557 0.68557 1.00000
  Pr3 Pr 0.83787 0.10793 0.33044 1.00000
  Pr4 Pr 0.33044 0.83787 0.10793 1.00000
  Pr5 Pr 0.10793 0.33044 0.83787 1.00000
  Pr6 Pr 0.16213 0.89207 0.66956 1.00000
  Pr7 Pr 0.66956 0.16213 0.89207 1.00000
  Pr8 Pr 0.89207 0.66956 0.16213 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.08254 0.65610 0.46718 1.00000
  Sn2 Sn 0.46718 0.08254 0.65610 1.00000
  Sn3 Sn 0.65610 0.46718 0.08254 1.00000
  Sn4 Sn 0.91746 0.34390 0.53282 1.00000
  Sn5 Sn 0.53282 0.91746 0.34390 1.00000
  Sn6 Sn 0.34390 0.53282 0.91746 1.00000
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