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PrSm2(YEr2)2

Alexandria ALEX

Alex-ID: agm034790444 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrSm2(YEr2)2
Alex-ID
agm034790444
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.87
ų
Cell a
9.5222
Å
Cell b
9.5222
Å
Cell c
9.5612
Å
α angle
64.78
°
β angle
64.78
°
γ angle
21.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(YEr2)2
Pr
1.00 · 11.1%
Sm
2.00 · 22.2%
Y
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-45.4566
eV
Raw total energy
-45.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_332_spg12

Decomposition

Pr(SmEr3)2 PrSm4 Sm2Er7 PrSmY4

Computed at

2024-11-09 07:42:25.078380

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: agm034790444).

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 agm034790444
data_agm034790444
_cell_length_a     9.52219
_cell_length_b     9.52219
_cell_length_c     9.56118
_cell_angle_alpha  64.77599
_cell_angle_beta   64.77599
_cell_angle_gamma  21.78514
_cell_volume       289.86500
_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 0.66730 0.66730 0.99711 1.00000
  Sm2 Sm 0.33270 0.33270 0.00289 1.00000
  Y1 Y 0.14719 0.14719 0.33610 1.00000
  Y2 Y 0.85281 0.85281 0.66390 1.00000
  Er1 Er 0.18571 0.18571 0.66254 1.00000
  Er2 Er 0.81429 0.81429 0.33746 1.00000
  Er3 Er 0.48078 0.48078 0.33605 1.00000
  Er4 Er 0.51922 0.51922 0.66395 1.00000
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