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Sm3Dy8Er3

Alexandria ALEX

Alex-ID: agm005693237 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy8Er3
Alex-ID
agm005693237
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.77
ų
Cell a
5.6228
Å
Cell b
9.6224
Å
Cell c
9.6225
Å
α angle
101.77
°
β angle
73.02
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy8Er3
Sm
3.00 · 21.4%
Dy
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
0.1113
eV/atom
Corrected total energy
-63.1310
eV
Raw total energy
-63.1310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
21.3751
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

Computed at

2023-06-29 11:15:31.758156

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: agm005693237).

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 agm005693237
data_agm005693237
_cell_length_a     5.62279
_cell_length_b     9.62239
_cell_length_c     9.62252
_cell_angle_alpha  101.76532
_cell_angle_beta   73.01676
_cell_angle_gamma  73.01654
_cell_volume       451.77160
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.81843 0.18157 1.00000
  Sm3 Sm 1.00000 0.18157 0.81843 1.00000
  Dy1 Dy 0.65953 0.11915 0.56141 1.00000
  Dy2 Dy 0.34047 0.88085 0.43859 1.00000
  Dy3 Dy 0.65953 0.56141 0.11915 1.00000
  Dy4 Dy 0.34047 0.43859 0.88085 1.00000
  Dy5 Dy 0.84151 0.76154 0.55574 1.00000
  Dy6 Dy 0.15849 0.23846 0.44426 1.00000
  Dy7 Dy 0.84151 0.55574 0.76154 1.00000
  Dy8 Dy 0.15849 0.44426 0.23846 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79641 0.20369 0.20369 1.00000
  Er3 Er 0.20359 0.79631 0.79631 1.00000
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