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Pr5(SmCo2)2

Alexandria ALEX

Alex-ID: agm012853579 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(SmCo2)2
Alex-ID
agm012853579
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.14
ų
Cell a
8.8230
Å
Cell b
8.8230
Å
Cell c
9.8988
Å
α angle
58.73
°
β angle
58.73
°
γ angle
25.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(SmCo2)2
Pr
5.00 · 45.5%
Sm
2.00 · 18.2%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-61.7845
eV
Raw total energy
-61.7845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_102_spg71

Decomposition

PrSmCo2 Pr

Computed at

2024-06-24 11:20:18.244923

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: agm012853579).

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 agm012853579
data_agm012853579
_cell_length_a     8.82302
_cell_length_b     8.82302
_cell_length_c     9.89876
_cell_angle_alpha  58.72911
_cell_angle_beta   58.72911
_cell_angle_gamma  25.52788
_cell_volume       281.13676
_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 0.25328 0.25328 0.66007 1.00000
  Pr2 Pr 0.74672 0.74672 0.33993 1.00000
  Pr3 Pr 0.14853 0.14853 0.12555 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.85147 0.85147 0.87445 1.00000
  Sm1 Sm 0.45228 0.45228 0.19968 1.00000
  Sm2 Sm 0.54772 0.54772 0.80032 1.00000
  Co1 Co 0.66547 0.66547 0.91492 1.00000
  Co2 Co 0.10515 0.10515 0.56661 1.00000
  Co3 Co 0.33453 0.33453 0.08508 1.00000
  Co4 Co 0.89485 0.89485 0.43339 1.00000
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