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SmDyCo

Alexandria ALEX

Alex-ID: agm017752963 · Space group: C2/m (#12)

Basic Information

Formula
SmDyCo
Alex-ID
agm017752963
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.15
ų
Cell a
7.2460
Å
Cell b
7.2460
Å
Cell c
5.8076
Å
α angle
80.95
°
β angle
99.05
°
γ angle
149.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyCo
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-33.6115
eV
Raw total energy
-33.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
7.5256
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

Dy5Co2 Sm5Co2 DyCo

Computed at

2025-04-16 14:01:27

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: agm017752963).

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 agm017752963
data_agm017752963
_cell_length_a     7.24602
_cell_length_b     7.24602
_cell_length_c     5.80755
_cell_angle_alpha  80.95170
_cell_angle_beta   99.04830
_cell_angle_gamma  149.84159
_cell_volume       151.14622
_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 0.58266 0.41734 0.28354 1.00000
  Sm2 Sm 0.41734 0.58266 0.71646 1.00000
  Dy1 Dy 0.83791 0.16209 0.17630 1.00000
  Dy2 Dy 0.16209 0.83791 0.82370 1.00000
  Co1 Co 0.23302 0.76698 0.37037 1.00000
  Co2 Co 0.76698 0.23302 0.62963 1.00000
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