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Sm2Dy2YHo2

Alexandria ALEX

Alex-ID: agm024370143 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy2YHo2
Alex-ID
agm024370143
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.38
ų
Cell a
6.1674
Å
Cell b
6.1674
Å
Cell c
7.9789
Å
α angle
82.51
°
β angle
97.49
°
γ angle
131.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2YHo2
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
1.00 · 14.3%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-34.1294
eV
Raw total energy
-34.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sm3(DyHo2)2 Sm2DyHo6 Sm3(Y2Ho)2 SmDy5

Computed at

2025-06-06 00:53:06

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: agm024370143).

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 agm024370143
data_agm024370143
_cell_length_a     6.16740
_cell_length_b     6.16740
_cell_length_c     7.97893
_cell_angle_alpha  82.51402
_cell_angle_beta   97.48598
_cell_angle_gamma  131.66953
_cell_volume       224.38352
_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 0.42803 0.57197 0.78509 1.00000
  Sm2 Sm 0.57197 0.42803 0.21491 1.00000
  Dy1 Dy 0.85676 0.14324 0.07064 1.00000
  Dy2 Dy 0.14324 0.85676 0.92936 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.28582 0.71418 0.35653 1.00000
  Ho2 Ho 0.71418 0.28582 0.64347 1.00000
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