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Pr12SmY2

Alexandria ALEX

Alex-ID: agm005772869 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr12SmY2
Alex-ID
agm005772869
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,081.98
ų
Cell a
6.9207
Å
Cell b
6.9207
Å
Cell c
25.2393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12SmY2
Pr
24.00 · 80.0%
Sm
2.00 · 6.7%
Y
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.1490
eV/atom
Corrected total energy
-145.6446
eV
Raw total energy
-145.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
42.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

PrSm4 Pr PrY2

Computed at

2023-07-18 15:07:36.073530

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: agm005772869).

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 agm005772869
data_agm005772869
_cell_length_a     6.92070
_cell_length_b     6.92070
_cell_length_c     25.23929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  63.51390
_cell_volume       1081.98297
_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 0.50000 0.80122 1.00000
  Pr2 Pr 0.00000 0.00000 0.80122 1.00000
  Pr3 Pr 0.75213 0.74787 0.86896 1.00000
  Pr4 Pr 0.25280 0.75280 0.92631 1.00000
  Pr5 Pr 0.00000 0.00000 0.32457 1.00000
  Pr6 Pr 0.24720 0.74720 0.07369 1.00000
  Pr7 Pr 0.77491 0.27491 0.56015 1.00000
  Pr8 Pr 0.50000 0.50000 0.32457 1.00000
  Pr9 Pr 0.24787 0.25213 0.86896 1.00000
  Pr10 Pr 0.74787 0.75213 0.13104 1.00000
  Pr11 Pr 0.27049 0.22951 0.58485 1.00000
  Pr12 Pr 0.72509 0.22509 0.43985 1.00000
  Pr13 Pr 0.00000 0.00000 0.67543 1.00000
  Pr14 Pr 0.22951 0.27049 0.41515 1.00000
  Pr15 Pr 0.25213 0.24787 0.13104 1.00000
  Pr16 Pr 0.77049 0.72951 0.41515 1.00000
  Pr17 Pr 0.72951 0.77049 0.58485 1.00000
  Pr18 Pr 0.00000 0.00000 0.19878 1.00000
  Pr19 Pr 0.22509 0.72509 0.56015 1.00000
  Pr20 Pr 0.50000 0.50000 0.67543 1.00000
  Pr21 Pr 0.74720 0.24720 0.92631 1.00000
  Pr22 Pr 0.50000 0.50000 0.19878 1.00000
  Pr23 Pr 0.27491 0.77491 0.43985 1.00000
  Pr24 Pr 0.75280 0.25280 0.07369 1.00000
  Sm1 Sm 0.50000 0.00000 0.00127 1.00000
  Sm2 Sm 0.00000 0.50000 0.99873 1.00000
  Y1 Y 0.50000 0.00000 0.27154 1.00000
  Y2 Y 0.00000 0.50000 0.26736 1.00000
  Y3 Y 0.00000 0.50000 0.72846 1.00000
  Y4 Y 0.50000 0.00000 0.73264 1.00000
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