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Pr4SmEr

Alexandria ALEX

Alex-ID: agm005748748 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4SmEr
Alex-ID
agm005748748
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.65
ų
Cell a
8.1970
Å
Cell b
8.1970
Å
Cell c
5.1882
Å
α angle
89.98
°
β angle
89.98
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SmEr
Pr
4.00 · 66.7%
Sm
1.00 · 16.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-28.2854
eV
Raw total energy
-28.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
9.3607
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_464_spg38

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-08-05 03:18:53.266856

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: agm005748748).

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 agm005748748
data_agm005748748
_cell_length_a     8.19702
_cell_length_b     8.19702
_cell_length_c     5.18817
_cell_angle_alpha  89.98363
_cell_angle_beta   89.98369
_cell_angle_gamma  36.97026
_cell_volume       209.64760
_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 0.33485 0.33485 0.00002 1.00000
  Pr2 Pr 0.66515 0.66515 0.99998 1.00000
  Pr3 Pr 0.83558 0.83558 0.49997 1.00000
  Pr4 Pr 0.16442 0.16442 0.50003 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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