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PrSm2Co

Alexandria ALEX

Alex-ID: agm005652238 · Space group: Pnma (#62)

Basic Information

Formula
PrSm2Co
Alex-ID
agm005652238
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
446.36
ų
Cell a
6.4460
Å
Cell b
7.0765
Å
Cell c
9.7853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Co
Pr
4.00 · 25.0%
Sm
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-86.5737
eV
Raw total energy
-86.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
20.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Sm5Co2 SmCo Pr

Computed at

2023-07-11 22:57:31.562387

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: agm005652238).

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 agm005652238
data_agm005652238
_cell_length_a     6.44598
_cell_length_b     7.07653
_cell_length_c     9.78534
_cell_angle_alpha  90.00009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.36006
_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 0.64285 0.54535 0.25000 1.00000
  Pr2 Pr 0.85715 0.04535 0.25000 1.00000
  Pr3 Pr 0.35715 0.45465 0.75000 1.00000
  Pr4 Pr 0.14285 0.95465 0.75000 1.00000
  Sm1 Sm 0.17603 0.66954 0.06980 1.00000
  Sm2 Sm 0.32397 0.16954 0.43020 1.00000
  Sm3 Sm 0.82397 0.33046 0.56980 1.00000
  Sm4 Sm 0.67603 0.83046 0.93020 1.00000
  Sm5 Sm 0.82397 0.33046 0.93020 1.00000
  Sm6 Sm 0.67603 0.83046 0.56980 1.00000
  Sm7 Sm 0.17603 0.66954 0.43020 1.00000
  Sm8 Sm 0.32397 0.16954 0.06980 1.00000
  Co1 Co 0.06528 0.38518 0.25000 1.00000
  Co2 Co 0.43472 0.88518 0.25000 1.00000
  Co3 Co 0.93472 0.61482 0.75000 1.00000
  Co4 Co 0.56528 0.11482 0.75000 1.00000
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