Navigation

HEAS Data Platform · Materials Science Database

SmDy2(Y2Ho)2

Alexandria ALEX

Alex-ID: agm035333533 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(Y2Ho)2
Alex-ID
agm035333533
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.72
ų
Cell a
9.5041
Å
Cell b
9.5041
Å
Cell c
9.5370
Å
α angle
64.73
°
β angle
115.27
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(Y2Ho)2
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Y
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-48.9730
eV
Raw total energy
-48.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

Sm2DyY6 SmDy5 Sm(DyHo3)2 Y5Ho

Computed at

2024-12-04 17:24:04

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: agm035333533).

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 agm035333533
data_agm035333533
_cell_length_a     9.50411
_cell_length_b     9.50411
_cell_length_c     9.53697
_cell_angle_alpha  64.73170
_cell_angle_beta   115.26830
_cell_angle_gamma  158.23152
_cell_volume       287.71679
_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 0.50000 1.00000
  Dy1 Dy 0.33269 0.66731 0.50120 1.00000
  Dy2 Dy 0.66731 0.33269 0.49880 1.00000
  Y1 Y 0.81397 0.18603 0.16628 1.00000
  Y2 Y 0.18603 0.81397 0.83372 1.00000
  Y3 Y 0.51902 0.48098 0.83574 1.00000
  Y4 Y 0.48098 0.51902 0.16426 1.00000
  Ho1 Ho 0.85159 0.14841 0.83289 1.00000
  Ho2 Ho 0.14841 0.85159 0.16711 1.00000
Get direct link