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SmDy2(Y2Er)2

Alexandria ALEX

Alex-ID: agm004558477 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(Y2Er)2
Alex-ID
agm004558477
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.17
ų
Cell a
3.5884
Å
Cell b
9.4912
Å
Cell c
9.5335
Å
α angle
115.26
°
β angle
90.00
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(Y2Er)2
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Y
4.00 · 44.4%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-48.8945
eV
Raw total energy
-48.8945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5259
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2D4_214_spg12

Decomposition

Sm2DyY6 SmDy5 Y5Er YEr5

Computed at

2022-06-20 10:04:12.403032

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: agm004558477).

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 agm004558477
data_agm004558477
_cell_length_a     3.58839
_cell_length_b     9.49125
_cell_length_c     9.53349
_cell_angle_alpha  115.25644
_cell_angle_beta   90.00000
_cell_angle_gamma  100.89658
_cell_volume       287.16970
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.85146 0.70291 0.33249 1.00000
  Dy2 Dy 0.14854 0.29709 0.66751 1.00000
  Y1 Y 0.81420 0.62839 0.66635 1.00000
  Y2 Y 0.18580 0.37161 0.33365 1.00000
  Y3 Y 0.51871 0.03742 0.33504 1.00000
  Y4 Y 0.48129 0.96258 0.66496 1.00000
  Er1 Er 0.33231 0.66462 0.00034 1.00000
  Er2 Er 0.66769 0.33538 0.99966 1.00000
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