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SmErCo

Alexandria ALEX

Alex-ID: agm017843360 · Space group: C2/m (#12)

Basic Information

Formula
SmErCo
Alex-ID
agm017843360
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.23
ų
Cell a
7.2481
Å
Cell b
7.2481
Å
Cell c
5.7439
Å
α angle
80.96
°
β angle
99.04
°
γ angle
149.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErCo
Sm
2.00 · 33.3%
Er
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-33.6248
eV
Raw total energy
-33.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.2785
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

Sm3Co Er5Co2 ErCo

Computed at

2025-04-16 19:43:12

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: agm017843360).

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 agm017843360
data_agm017843360
_cell_length_a     7.24806
_cell_length_b     7.24806
_cell_length_c     5.74390
_cell_angle_alpha  80.95733
_cell_angle_beta   99.04267
_cell_angle_gamma  149.91771
_cell_volume       149.23477
_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
  Sm1 Sm 0.58233 0.41767 0.28413 1.00000
  Sm2 Sm 0.41767 0.58233 0.71587 1.00000
  Er1 Er 0.83656 0.16344 0.17374 1.00000
  Er2 Er 0.16344 0.83656 0.82626 1.00000
  Co1 Co 0.23212 0.76788 0.36893 1.00000
  Co2 Co 0.76788 0.23212 0.63107 1.00000
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