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Pr3(SmEr)4

Alexandria ALEX

Alex-ID: agm005698181 · Space group: Immm (#71)

Basic Information

Formula
Pr3(SmEr)4
Alex-ID
agm005698181
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.75
ų
Cell a
3.6163
Å
Cell b
5.0822
Å
Cell c
20.0877
Å
α angle
97.23
°
β angle
95.14
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmEr)4
Pr
3.00 · 27.3%
Sm
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-51.2949
eV
Raw total energy
-51.2949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-07-02 02:00:18.185391

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: agm005698181).

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 agm005698181
data_agm005698181
_cell_length_a     3.61626
_cell_length_b     5.08223
_cell_length_c     20.08772
_cell_angle_alpha  97.23483
_cell_angle_beta   95.13633
_cell_angle_gamma  90.00802
_cell_volume       364.75086
_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 0.63652 0.63649 0.27415 1.00000
  Pr2 Pr 0.36344 0.36353 0.72585 1.00000
  Pr3 Pr 0.00002 0.00002 0.00000 1.00000
  Sm1 Sm 0.54640 0.54537 0.09269 1.00000
  Sm2 Sm 0.45363 0.45466 0.90731 1.00000
  Sm3 Sm 0.81748 0.81665 0.63324 1.00000
  Sm4 Sm 0.18246 0.18338 0.36676 1.00000
  Er1 Er 0.09232 0.09000 0.18269 1.00000
  Er2 Er 0.27151 0.27182 0.54382 1.00000
  Er3 Er 0.72839 0.72821 0.45618 1.00000
  Er4 Er 0.90770 0.91003 0.81731 1.00000
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