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Pr8(SmEr)3

Alexandria ALEX

Alex-ID: agm005692859 · Space group: Immm (#71)

Basic Information

Formula
Pr8(SmEr)3
Alex-ID
agm005692859
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
486.78
ų
Cell a
5.7598
Å
Cell b
9.8825
Å
Cell c
9.8825
Å
α angle
102.34
°
β angle
73.08
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8(SmEr)3
Pr
8.00 · 57.1%
Sm
3.00 · 21.4%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.1057
eV/atom
Corrected total energy
-64.6508
eV
Raw total energy
-64.6508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
19.3580
Total magnetisation
0.0281
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-29 11:42:41.948355

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: agm005692859).

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 agm005692859
data_agm005692859
_cell_length_a     5.75982
_cell_length_b     9.88248
_cell_length_c     9.88248
_cell_angle_alpha  102.33787
_cell_angle_beta   73.08406
_cell_angle_gamma  73.08406
_cell_volume       486.78250
_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 0.65829 0.11869 0.56467 1.00000
  Pr2 Pr 0.34171 0.88131 0.43533 1.00000
  Pr3 Pr 0.65829 0.56467 0.11869 1.00000
  Pr4 Pr 0.34171 0.43533 0.88131 1.00000
  Pr5 Pr 0.83677 0.76696 0.55995 1.00000
  Pr6 Pr 0.16323 0.23304 0.44005 1.00000
  Pr7 Pr 0.83677 0.55995 0.76696 1.00000
  Pr8 Pr 0.16323 0.44005 0.23304 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.82085 0.17915 1.00000
  Sm3 Sm 0.00000 0.17915 0.82085 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.80085 0.19874 0.19874 1.00000
  Er3 Er 0.19915 0.80126 0.80126 1.00000
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