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Pr5Sm5Si6

Alexandria ALEX

Alex-ID: agm016854352 · Space group: Cm (#8)

Basic Information

Formula
Pr5Sm5Si6
Alex-ID
agm016854352
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
422.44
ų
Cell a
7.7739
Å
Cell b
7.7739
Å
Cell c
8.8858
Å
α angle
64.16
°
β angle
115.84
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm5Si6
Pr
5.00 · 31.3%
Sm
5.00 · 31.3%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.5912
eV/atom
Corrected total energy
-89.5350
eV
Raw total energy
-89.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
16.5891
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A5B5C6_2_spg8

Decomposition

Pr2SmSi2 Sm3Si2 Pr

Computed at

2025-01-21 23:01:17

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: agm016854352).

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 agm016854352
data_agm016854352
_cell_length_a     7.77386
_cell_length_b     7.77386
_cell_length_c     8.88580
_cell_angle_alpha  64.15848
_cell_angle_beta   115.84152
_cell_angle_gamma  89.82948
_cell_volume       422.44444
_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 0.46864 0.53136 0.29426 1.00000
  Pr2 Pr 0.67668 0.96828 0.70815 1.00000
  Pr3 Pr 0.03172 0.32332 0.70815 1.00000
  Pr4 Pr 0.17760 0.82240 0.70855 1.00000
  Pr5 Pr 0.53026 0.46974 0.70747 1.00000
  Sm1 Sm 0.00349 0.49806 0.00541 1.00000
  Sm2 Sm 0.50194 0.99651 0.00541 1.00000
  Sm3 Sm 0.32088 0.03343 0.28808 1.00000
  Sm4 Sm 0.96657 0.67912 0.28808 1.00000
  Sm5 Sm 0.82213 0.17787 0.28749 1.00000
  Si1 Si 0.38616 0.37938 0.00419 1.00000
  Si2 Si 0.62062 0.61384 0.00419 1.00000
  Si3 Si 0.88480 0.11520 0.00418 1.00000
  Si4 Si 0.11729 0.88271 0.00373 1.00000
  Si5 Si 0.24277 0.25186 0.49148 1.00000
  Si6 Si 0.74814 0.75723 0.49148 1.00000
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