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Pr2(Sm2Er)3

Alexandria ALEX

Alex-ID: agm005594926 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(Sm2Er)3
Alex-ID
agm005594926
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.10
ų
Cell a
6.1913
Å
Cell b
6.1970
Å
Cell c
11.8031
Å
α angle
84.92
°
β angle
79.80
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(Sm2Er)3
Pr
2.00 · 18.2%
Sm
6.00 · 54.5%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1770
eV/atom
Formation energy
0.1727
eV/atom
Corrected total energy
-49.6978
eV
Raw total energy
-49.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4869
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-12 19:36:03.526234

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: agm005594926).

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 agm005594926
data_agm005594926
_cell_length_a     6.19126
_cell_length_b     6.19698
_cell_length_c     11.80313
_cell_angle_alpha  84.92279
_cell_angle_beta   79.79565
_cell_angle_gamma  60.03053
_cell_volume       386.09620
_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 0.16664 0.66672 0.50000 1.00000
  Pr2 Pr 0.83336 0.33328 0.50000 1.00000
  Sm1 Sm 0.41547 0.66728 0.75413 1.00000
  Sm2 Sm 0.74854 0.00000 0.75394 1.00000
  Sm3 Sm 0.08275 0.33272 0.75413 1.00000
  Sm4 Sm 0.25146 1.00000 0.24606 1.00000
  Sm5 Sm 0.58453 0.33272 0.24587 1.00000
  Sm6 Sm 0.91725 0.66728 0.24587 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33447 0.33106 1.00000 1.00000
  Er3 Er 0.66553 0.66894 0.00000 1.00000
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