Navigation

HEAS Data Platform · Materials Science Database

Sm3Dy

Alexandria ALEX

Alex-ID: agm010179679 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Dy
Alex-ID
agm010179679
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
399.44
ų
Cell a
9.6863
Å
Cell b
9.6863
Å
Cell c
9.6863
Å
α angle
44.07
°
β angle
44.07
°
γ angle
44.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy
Sm
9.00 · 75.0%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-56.1661
eV
Raw total energy
-56.1661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
17.5689
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_1727_spg155

Decomposition

Sm3Dy5 Sm

Computed at

2024-05-05 15:39:08.515422

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: agm010179679).

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 agm010179679
data_agm010179679
_cell_length_a     9.68626
_cell_length_b     9.68626
_cell_length_c     9.68626
_cell_angle_alpha  44.07360
_cell_angle_beta   44.07360
_cell_angle_gamma  44.07360
_cell_volume       399.43628
_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 0.72247 0.72247 0.22208 1.00000
  Sm2 Sm 0.72247 0.22208 0.72247 1.00000
  Sm3 Sm 0.22208 0.72247 0.72247 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Sm7 Sm 0.27753 0.77792 0.27753 1.00000
  Sm8 Sm 0.27753 0.27753 0.77792 1.00000
  Sm9 Sm 0.77792 0.27753 0.27753 1.00000
  Dy1 Dy 0.77743 0.77743 0.77743 1.00000
  Dy2 Dy 0.22257 0.22257 0.22257 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link