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Pr(Sm2Co)4

Alexandria ALEX

Alex-ID: agm098096776 · Space group: Pm (#6)

Basic Information

Formula
Pr(Sm2Co)4
Alex-ID
agm098096776
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
346.56
ų
Cell a
3.7292
Å
Cell b
9.9144
Å
Cell c
11.9984
Å
α angle
51.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sm2Co)4
Pr
1.00 · 7.7%
Sm
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-71.4687
eV
Raw total energy
-71.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8835
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Sm5Co2 SmCo Pr

Computed at

2025-06-21 03:41:24

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: agm098096776).

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 agm098096776
data_agm098096776
_cell_length_a     3.72918
_cell_length_b     9.91436
_cell_length_c     11.99842
_cell_angle_alpha  51.37258
_cell_angle_beta   89.99918
_cell_angle_gamma  89.99884
_cell_volume       346.55822
_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 0.61543 0.91367 0.03935 1.00000
  Sm1 Sm 0.61529 0.07438 0.34628 1.00000
  Sm2 Sm 0.11512 0.68046 0.92452 1.00000
  Sm3 Sm 0.61540 0.65543 0.68128 1.00000
  Sm4 Sm 0.11565 0.33305 0.69559 1.00000
  Sm5 Sm 0.11551 0.73658 0.37340 1.00000
  Sm6 Sm 0.11543 0.43756 0.29792 1.00000
  Sm7 Sm 0.11517 0.27880 0.02449 1.00000
  Sm8 Sm 0.61553 0.08349 0.63130 1.00000
  Co1 Co 0.11549 0.99825 0.84022 1.00000
  Co2 Co 0.61507 0.41438 0.10873 1.00000
  Co3 Co 0.61555 0.47914 0.46488 1.00000
  Co4 Co 0.11537 0.91481 0.57204 1.00000
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