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Pr3Sm8Er3

Alexandria ALEX

Alex-ID: agm005692853 · Space group: Immm (#71)

Basic Information

Formula
Pr3Sm8Er3
Alex-ID
agm005692853
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
477.03
ų
Cell a
5.7383
Å
Cell b
9.8029
Å
Cell c
9.8029
Å
α angle
102.15
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm8Er3
Pr
3.00 · 21.4%
Sm
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-64.3860
eV
Raw total energy
-64.3860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
20.6866
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-29 11:07:25.842644

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: agm005692853).

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 agm005692853
data_agm005692853
_cell_length_a     5.73832
_cell_length_b     9.80292
_cell_length_c     9.80286
_cell_angle_alpha  102.14915
_cell_angle_beta   72.98194
_cell_angle_gamma  72.98205
_cell_volume       477.02640
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81906 0.18094 1.00000
  Pr3 Pr 1.00000 0.18094 0.81906 1.00000
  Sm1 Sm 0.66025 0.11956 0.55994 1.00000
  Sm2 Sm 0.33975 0.88044 0.44006 1.00000
  Sm3 Sm 0.66025 0.55994 0.11956 1.00000
  Sm4 Sm 0.33975 0.44006 0.88044 1.00000
  Sm5 Sm 0.83898 0.76344 0.55858 1.00000
  Sm6 Sm 0.16102 0.23656 0.44142 1.00000
  Sm7 Sm 0.83898 0.55858 0.76344 1.00000
  Sm8 Sm 0.16102 0.44142 0.23656 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79767 0.20233 0.20233 1.00000
  Er3 Er 0.20233 0.79767 0.79767 1.00000
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