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Pr5(Sm2Sc)2

Alexandria ALEX

Alex-ID: agm005643196 · Space group: P-1 (#2)

Basic Information

Formula
Pr5(Sm2Sc)2
Alex-ID
agm005643196
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.38
ų
Cell a
3.5754
Å
Cell b
8.8358
Å
Cell c
14.2731
Å
α angle
124.56
°
β angle
97.75
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Sm2Sc)2
Pr
5.00 · 45.5%
Sm
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-54.6002
eV
Raw total energy
-54.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_957_spg12

Decomposition

Pr PrSm4 Sc

Computed at

2023-06-22 14:29:02.441853

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: agm005643196).

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 agm005643196
data_agm005643196
_cell_length_a     3.57539
_cell_length_b     8.83581
_cell_length_c     14.27313
_cell_angle_alpha  124.56081
_cell_angle_beta   97.75135
_cell_angle_gamma  89.91809
_cell_volume       366.38075
_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 0.18878 0.89170 0.36752 1.00000
  Pr2 Pr 0.81122 0.10830 0.63248 1.00000
  Pr3 Pr 0.14350 0.14848 0.25872 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.85650 0.85152 0.74128 1.00000
  Sm1 Sm 0.72379 0.58908 0.42084 1.00000
  Sm2 Sm 0.92113 0.56732 0.85335 1.00000
  Sm3 Sm 0.27621 0.41092 0.57916 1.00000
  Sm4 Sm 0.07887 0.43268 0.14665 1.00000
  Sc1 Sc 0.55466 0.72611 0.10613 1.00000
  Sc2 Sc 0.44534 0.27389 0.89387 1.00000
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