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Pr2SmY12

Alexandria ALEX

Alex-ID: agm005772918 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr2SmY12
Alex-ID
agm005772918
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,022.54
ų
Cell a
6.7492
Å
Cell b
6.7492
Å
Cell c
25.0508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmY12
Pr
4.00 · 13.3%
Sm
2.00 · 6.7%
Y
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
0.1653
eV/atom
Corrected total energy
-178.7374
eV
Raw total energy
-178.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
53.3001
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

PrSmY4 PrY8

Computed at

2023-07-20 12:31:56.181044

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: agm005772918).

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 agm005772918
data_agm005772918
_cell_length_a     6.74924
_cell_length_b     6.74924
_cell_length_c     25.05083
_cell_angle_alpha  90.00005
_cell_angle_beta   89.99994
_cell_angle_gamma  63.64760
_cell_volume       1022.53733
_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 0.00000 0.27073 1.00000
  Pr2 Pr 1.00000 0.50000 0.26581 1.00000
  Pr3 Pr 0.00000 0.50000 0.72927 1.00000
  Pr4 Pr 0.50000 1.00000 0.73419 1.00000
  Sm1 Sm 0.50000 0.00000 0.00023 1.00000
  Sm2 Sm 0.00000 0.50000 0.99977 1.00000
  Y1 Y 0.50000 0.50000 0.80100 1.00000
  Y2 Y 0.00000 1.00000 0.80100 1.00000
  Y3 Y 0.75053 0.74947 0.87331 1.00000
  Y4 Y 0.25066 0.75066 0.92243 1.00000
  Y5 Y 1.00000 0.00000 0.32800 1.00000
  Y6 Y 0.24934 0.74934 0.07757 1.00000
  Y7 Y 0.76349 0.26349 0.56077 1.00000
  Y8 Y 0.50000 0.50000 0.32800 1.00000
  Y9 Y 0.24947 0.25053 0.87331 1.00000
  Y10 Y 0.74947 0.75053 0.12669 1.00000
  Y11 Y 0.26068 0.23932 0.58408 1.00000
  Y12 Y 0.73651 0.23651 0.43923 1.00000
  Y13 Y 0.00000 1.00000 0.67200 1.00000
  Y14 Y 0.23932 0.26068 0.41592 1.00000
  Y15 Y 0.25053 0.24947 0.12669 1.00000
  Y16 Y 0.76068 0.73932 0.41592 1.00000
  Y17 Y 0.73932 0.76068 0.58408 1.00000
  Y18 Y 1.00000 0.00000 0.19900 1.00000
  Y19 Y 0.23651 0.73651 0.56077 1.00000
  Y20 Y 0.50000 0.50000 0.67200 1.00000
  Y21 Y 0.74934 0.24934 0.92243 1.00000
  Y22 Y 0.50000 0.50000 0.19900 1.00000
  Y23 Y 0.26349 0.76349 0.43923 1.00000
  Y24 Y 0.75066 0.25066 0.07757 1.00000
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