Navigation

HEAS Data Platform · Materials Science Database

Sm3DyY8

Alexandria ALEX

Alex-ID: agm014343733 · Space group: Pm (#6)

Basic Information

Formula
Sm3DyY8
Alex-ID
agm014343733
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
391.28
ų
Cell a
8.8950
Å
Cell b
3.6168
Å
Cell c
12.5097
Å
α angle
90.00
°
β angle
103.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyY8
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-70.4871
eV
Raw total energy
-70.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
17.0439
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

Sm2DyY6 SmY2

Computed at

2025-01-07 05:43:19

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: agm014343733).

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 agm014343733
data_agm014343733
_cell_length_a     8.89498
_cell_length_b     3.61676
_cell_length_c     12.50974
_cell_angle_alpha  90.00000
_cell_angle_beta   103.53205
_cell_angle_gamma  90.00000
_cell_volume       391.27784
_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 0.00340 0.00000 0.12635 1.00000
  Sm2 Sm 0.66834 0.00000 0.73602 1.00000
  Sm3 Sm 0.00489 0.50000 0.87540 1.00000
  Dy1 Dy 0.33627 0.50000 0.26472 1.00000
  Y1 Y 0.33757 0.00000 0.01544 1.00000
  Y2 Y 0.00208 0.50000 0.37551 1.00000
  Y3 Y 0.66673 0.00000 0.23686 1.00000
  Y4 Y 0.66695 0.50000 0.48519 1.00000
  Y5 Y 0.33660 0.00000 0.51317 1.00000
  Y6 Y 0.33640 0.50000 0.76359 1.00000
  Y7 Y 0.66798 0.50000 0.98696 1.00000
  Y8 Y 0.00311 0.00000 0.62422 1.00000
Get direct link