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Pr(SmY2)6

Alexandria ALEX

Alex-ID: agm006106576 · Space group: R-3 (#148)

Basic Information

Formula
Pr(SmY2)6
Alex-ID
agm006106576
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
624.46
ų
Cell a
8.8084
Å
Cell b
9.5122
Å
Cell c
9.5122
Å
α angle
69.08
°
β angle
72.02
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmY2)6
Pr
1.00 · 5.3%
Sm
6.00 · 31.6%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-110.3291
eV
Raw total energy
-110.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Pr(SmY3)2 Sm2Y SmY2

Computed at

2023-08-30 02:35:07.957972

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: agm006106576).

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 agm006106576
data_agm006106576
_cell_length_a     8.80841
_cell_length_b     9.51217
_cell_length_c     9.51216
_cell_angle_alpha  69.07886
_cell_angle_beta   72.02080
_cell_angle_gamma  107.97921
_cell_volume       624.45617
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.42165 0.47410 0.20965 1.00000
  Sm2 Sm 0.05244 0.68375 0.52590 1.00000
  Sm3 Sm 0.36869 0.79035 0.68375 1.00000
  Sm4 Sm 0.57835 0.52590 0.79035 1.00000
  Sm5 Sm 0.94756 0.31625 0.47410 1.00000
  Sm6 Sm 0.63131 0.20965 0.31625 1.00000
  Y1 Y 0.52543 0.84212 0.26369 1.00000
  Y2 Y 0.68331 0.89420 0.84212 1.00000
  Y3 Y 0.78911 0.26369 0.89420 1.00000
  Y4 Y 0.47457 0.15788 0.73631 1.00000
  Y5 Y 0.31669 0.10580 0.15788 1.00000
  Y6 Y 0.21089 0.73631 0.10580 1.00000
  Y7 Y 0.26265 0.42131 0.63112 1.00000
  Y8 Y 0.10623 0.36888 0.05243 1.00000
  Y9 Y 0.15867 0.05243 0.57869 1.00000
  Y10 Y 0.73735 0.57869 0.36888 1.00000
  Y11 Y 0.89377 0.63112 0.94757 1.00000
  Y12 Y 0.84133 0.94757 0.42131 1.00000
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