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Pr4Sm2YEr2

Alexandria ALEX

Alex-ID: agm004558367 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm2YEr2
Alex-ID
agm004558367
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.88
ų
Cell a
5.1516
Å
Cell b
8.1498
Å
Cell c
8.1014
Å
α angle
107.59
°
β angle
90.00
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm2YEr2
Pr
4.00 · 44.4%
Sm
2.00 · 22.2%
Y
1.00 · 11.1%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-43.9425
eV
Raw total energy
-43.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7612
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Pr(SmEr3)2 PrSm4 PrY2 Pr

Computed at

2022-06-19 23:31:45.165844

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: agm004558367).

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 agm004558367
data_agm004558367
_cell_length_a     5.15161
_cell_length_b     8.14976
_cell_length_c     8.10135
_cell_angle_alpha  107.59268
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42474
_cell_volume       305.88151
_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 0.77737 0.55474 0.66987 1.00000
  Pr2 Pr 0.22263 0.44526 0.33013 1.00000
  Pr3 Pr 0.55443 0.10886 0.33102 1.00000
  Pr4 Pr 0.44557 0.89114 0.66898 1.00000
  Sm1 Sm 0.88817 0.77634 0.33009 1.00000
  Sm2 Sm 0.11183 0.22366 0.66991 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33235 0.66470 0.00045 1.00000
  Er2 Er 0.66765 0.33530 0.99955 1.00000
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