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PmSmCo

Alexandria ALEX

Alex-ID: agm017269957 · Space group: C2/m (#12)

Basic Information

Formula
PmSmCo
Alex-ID
agm017269957
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.49
ų
Cell a
7.2582
Å
Cell b
7.2582
Å
Cell c
6.0133
Å
α angle
80.68
°
β angle
99.32
°
γ angle
149.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmCo
Pm
2.00 · 33.3%
Sm
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-33.6121
eV
Raw total energy
-33.6121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
8.2308
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_594_spg71

Decomposition

Pm5Co2 Sm5Co2 PmSmCo2

Computed at

2025-04-14 10:14:43

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: agm017269957).

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 agm017269957
data_agm017269957
_cell_length_a     7.25824
_cell_length_b     7.25824
_cell_length_c     6.01333
_cell_angle_alpha  80.68197
_cell_angle_beta   99.31803
_cell_angle_gamma  149.71657
_cell_volume       157.48891
_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
  Pm1 Pm 0.65796 0.34204 0.81535 1.00000
  Pm2 Pm 0.34204 0.65796 0.18465 1.00000
  Sm1 Sm 0.08490 0.91510 0.28149 1.00000
  Sm2 Sm 0.91510 0.08490 0.71851 1.00000
  Co1 Co 0.73485 0.26515 0.37380 1.00000
  Co2 Co 0.26515 0.73485 0.62620 1.00000
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