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Sm3(Dy2Er)2

Alexandria ALEX

Alex-ID: agm003333583 · Space group: C2/c (#15)

Basic Information

Formula
Sm3(Dy2Er)2
Alex-ID
agm003333583
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
574.67
ų
Cell a
6.0782
Å
Cell b
11.2478
Å
Cell c
11.2478
Å
α angle
61.91
°
β angle
62.89
°
γ angle
62.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Dy2Er)2
Sm
6.00 · 33.3%
Dy
8.00 · 44.4%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.1029
eV/atom
Corrected total energy
-81.5703
eV
Raw total energy
-81.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9568
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Sm3(DyEr2)2 Sm3Dy5 SmDy5

Computed at

2022-01-30 05:07:56.095876

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: agm003333583).

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 agm003333583
data_agm003333583
_cell_length_a     6.07820
_cell_length_b     11.24779
_cell_length_c     11.24779
_cell_angle_alpha  61.91211
_cell_angle_beta   62.88619
_cell_angle_gamma  62.88619
_cell_volume       574.66632
_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 0.74635 0.06744 0.26681 1.00000
  Sm2 Sm 0.75365 0.73319 0.93256 1.00000
  Sm3 Sm 0.25365 0.93256 0.73319 1.00000
  Sm4 Sm 0.24635 0.26681 0.06744 1.00000
  Sm5 Sm 0.25000 0.59938 0.40062 1.00000
  Sm6 Sm 0.75000 0.40062 0.59938 1.00000
  Dy1 Dy 0.42047 0.90904 0.18556 1.00000
  Dy2 Dy 0.07953 0.81444 0.09096 1.00000
  Dy3 Dy 0.57953 0.09096 0.81444 1.00000
  Dy4 Dy 0.92047 0.18556 0.90904 1.00000
  Dy5 Dy 0.07756 0.14862 0.42516 1.00000
  Dy6 Dy 0.42244 0.57484 0.85138 1.00000
  Dy7 Dy 0.92244 0.85138 0.57484 1.00000
  Dy8 Dy 0.57756 0.42516 0.14862 1.00000
  Er1 Er 0.42036 0.24340 0.51940 1.00000
  Er2 Er 0.07964 0.48060 0.75660 1.00000
  Er3 Er 0.57964 0.75660 0.48060 1.00000
  Er4 Er 0.92036 0.51940 0.24340 1.00000
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