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Pr5SmEr2

Alexandria ALEX

Alex-ID: agm012852437 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr5SmEr2
Alex-ID
agm012852437
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,099.46
ų
Cell a
7.3439
Å
Cell b
11.8326
Å
Cell c
12.6524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmEr2
Pr
20.00 · 62.5%
Sm
4.00 · 12.5%
Er
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-150.7924
eV
Raw total energy
-150.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
37.2345
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2025-03-12 23:54:03

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: agm012852437).

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 agm012852437
data_agm012852437
_cell_length_a     7.34395
_cell_length_b     11.83256
_cell_length_c     12.65235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1099.45999
_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 0.74790 0.25102 0.83340 1.00000
  Pr2 Pr 0.74790 0.74898 0.16660 1.00000
  Pr3 Pr 0.25210 0.75102 0.66660 1.00000
  Pr4 Pr 0.25210 0.24898 0.33340 1.00000
  Pr5 Pr 0.25210 0.74898 0.16660 1.00000
  Pr6 Pr 0.25210 0.25102 0.83340 1.00000
  Pr7 Pr 0.74790 0.24898 0.33340 1.00000
  Pr8 Pr 0.74790 0.75102 0.66660 1.00000
  Pr9 Pr 0.00000 0.00099 0.74698 1.00000
  Pr10 Pr 0.00000 0.99901 0.25302 1.00000
  Pr11 Pr 0.00000 0.50099 0.75302 1.00000
  Pr12 Pr 0.00000 0.49901 0.24698 1.00000
  Pr13 Pr 0.50000 0.00111 0.74647 1.00000
  Pr14 Pr 0.50000 0.99889 0.25353 1.00000
  Pr15 Pr 0.50000 0.50111 0.75353 1.00000
  Pr16 Pr 0.50000 0.49889 0.24647 1.00000
  Pr17 Pr 0.74751 0.00000 0.00000 1.00000
  Pr18 Pr 0.25249 0.50000 0.50000 1.00000
  Pr19 Pr 0.25249 0.00000 0.00000 1.00000
  Pr20 Pr 0.74751 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.24803 0.58217 1.00000
  Sm2 Sm 0.00000 0.75197 0.41783 1.00000
  Sm3 Sm 0.00000 0.74803 0.91783 1.00000
  Sm4 Sm 0.00000 0.25197 0.08217 1.00000
  Er1 Er 0.50000 0.25245 0.08320 1.00000
  Er2 Er 0.50000 0.74755 0.91680 1.00000
  Er3 Er 0.50000 0.75245 0.41680 1.00000
  Er4 Er 0.50000 0.24755 0.58320 1.00000
  Er5 Er 0.74784 0.50000 0.00000 1.00000
  Er6 Er 0.25216 0.00000 0.50000 1.00000
  Er7 Er 0.25216 0.50000 0.00000 1.00000
  Er8 Er 0.74784 0.00000 0.50000 1.00000
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