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Sm15(DyEr)2

Alexandria ALEX

Alex-ID: agm005550002 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm15(DyEr)2
Alex-ID
agm005550002
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
652.45
ų
Cell a
8.8288
Å
Cell b
8.8288
Å
Cell c
8.8288
Å
α angle
78.64
°
β angle
78.64
°
γ angle
78.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm15(DyEr)2
Sm
15.00 · 78.9%
Dy
2.00 · 10.5%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
0.2788
eV/atom
Corrected total energy
-83.8882
eV
Raw total energy
-83.8882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.6266
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

Sm4DyEr Sm

Computed at

2023-06-04 11:11:13.105252

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: agm005550002).

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 agm005550002
data_agm005550002
_cell_length_a     8.82881
_cell_length_b     8.82881
_cell_length_c     8.82881
_cell_angle_alpha  78.63752
_cell_angle_beta   78.63752
_cell_angle_gamma  78.63752
_cell_volume       652.45457
_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
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.29606 0.70394 0.00000 1.00000
  Sm5 Sm 0.00000 0.29606 0.70394 1.00000
  Sm6 Sm 0.70394 0.00000 0.29606 1.00000
  Sm7 Sm 0.00000 0.70394 0.29606 1.00000
  Sm8 Sm 0.29606 0.00000 0.70394 1.00000
  Sm9 Sm 0.70394 0.29606 0.00000 1.00000
  Sm10 Sm 0.62157 0.62157 0.15375 1.00000
  Sm11 Sm 0.15375 0.62157 0.62157 1.00000
  Sm12 Sm 0.62157 0.15375 0.62157 1.00000
  Sm13 Sm 0.37843 0.37843 0.84625 1.00000
  Sm14 Sm 0.84625 0.37843 0.37843 1.00000
  Sm15 Sm 0.37843 0.84625 0.37843 1.00000
  Dy1 Dy 0.31546 0.31546 0.31546 1.00000
  Dy2 Dy 0.68454 0.68454 0.68454 1.00000
  Er1 Er 0.09303 0.09303 0.09303 1.00000
  Er2 Er 0.90697 0.90697 0.90697 1.00000
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