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PrSmY

Alexandria ALEX

Alex-ID: agm017256072 · Space group: Cmcm (#63)

Basic Information

Formula
PrSmY
Alex-ID
agm017256072
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.66
ų
Cell a
5.1477
Å
Cell b
5.1485
Å
Cell c
8.1435
Å
α angle
90.00
°
β angle
108.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmY
Pr
2.00 · 33.3%
Sm
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-31.8123
eV
Raw total energy
-31.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

PrSm4 Pr PrY2

Computed at

2025-04-16 05:38:42

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: agm017256072).

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 agm017256072
data_agm017256072
_cell_length_a     5.14773
_cell_length_b     5.14850
_cell_length_c     8.14348
_cell_angle_alpha  90.00000
_cell_angle_beta   108.51170
_cell_angle_gamma  90.00000
_cell_volume       204.65992
_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 0.58339 0.75000 0.66708 1.00000
  Pr2 Pr 0.41661 0.25000 0.33292 1.00000
  Sm1 Sm 0.91584 0.75000 0.33154 1.00000
  Sm2 Sm 0.08416 0.25000 0.66846 1.00000
  Y1 Y 0.25051 0.75000 0.00077 1.00000
  Y2 Y 0.74949 0.25000 0.99923 1.00000
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