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Pr2Sm3Y2

Alexandria ALEX

Alex-ID: agm009221502 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3Y2
Alex-ID
agm009221502
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.06
ų
Cell a
6.2911
Å
Cell b
6.2911
Å
Cell c
8.1342
Å
α angle
82.68
°
β angle
82.68
°
γ angle
48.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Y2
Pr
2.00 · 28.6%
Sm
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-36.5387
eV
Raw total energy
-36.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

PrSm4 Pr PrY2

Computed at

2024-05-10 19:20:02.853673

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: agm009221502).

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 agm009221502
data_agm009221502
_cell_length_a     6.29112
_cell_length_b     6.29112
_cell_length_c     8.13423
_cell_angle_alpha  82.68065
_cell_angle_beta   82.68065
_cell_angle_gamma  48.31197
_cell_volume       238.06079
_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 0.57106 0.57106 0.28388 1.00000
  Pr2 Pr 0.42894 0.42894 0.71612 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.85667 0.85667 0.42917 1.00000
  Sm3 Sm 0.14333 0.14333 0.57083 1.00000
  Y1 Y 0.71427 0.71427 0.85738 1.00000
  Y2 Y 0.28573 0.28573 0.14262 1.00000
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