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Pm4SmCo2

Alexandria ALEX

Alex-ID: agm006073379 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm4SmCo2
Alex-ID
agm006073379
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
384.70
ų
Cell a
6.6857
Å
Cell b
8.9437
Å
Cell c
6.9907
Å
α angle
113.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmCo2
Co
4.00 · 28.6%
Sm
2.00 · 14.3%
Pm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-76.1370
eV
Raw total energy
-76.1370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6094
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

Pm5Co2 Sm5Co2

Computed at

2023-09-12 00:14:30

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: agm006073379).

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 agm006073379
data_agm006073379
_cell_length_a     6.68569
_cell_length_b     8.94367
_cell_length_c     6.99072
_cell_angle_alpha  113.02667
_cell_angle_beta   90.00009
_cell_angle_gamma  89.99998
_cell_volume       384.70147
_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
  Co1 Co 0.25000 0.33523 0.96115 1.00000
  Co2 Co 0.75000 0.66477 0.03885 1.00000
  Co3 Co 0.75000 0.33579 0.37392 1.00000
  Co4 Co 0.25000 0.66421 0.62608 1.00000
  Sm1 Sm 0.25000 0.79125 0.02359 1.00000
  Sm2 Sm 0.75000 0.20875 0.97641 1.00000
  Pm1 Pm 0.50002 0.43498 0.71757 1.00000
  Pm2 Pm 0.25000 0.20782 0.23177 1.00000
  Pm3 Pm 0.75000 0.79218 0.76823 1.00000
  Pm4 Pm 0.99998 0.43498 0.71757 1.00000
  Pm5 Pm 0.75000 0.00032 0.33201 1.00000
  Pm6 Pm 0.00002 0.56502 0.28243 1.00000
  Pm7 Pm 0.49998 0.56502 0.28243 1.00000
  Pm8 Pm 0.25000 0.99968 0.66799 1.00000
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