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Sm6DyEr

Alexandria ALEX

Alex-ID: agm005780353 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Sm6DyEr
Alex-ID
agm005780353
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.26
ų
Cell a
6.2332
Å
Cell b
6.2331
Å
Cell c
8.0626
Å
α angle
105.12
°
β angle
105.12
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6DyEr
Sm
6.00 · 75.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-37.3428
eV
Raw total energy
-37.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Sm4DyEr Sm

Computed at

2023-07-25 03:04:26.496418

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: agm005780353).

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 agm005780353
data_agm005780353
_cell_length_a     6.23319
_cell_length_b     6.23309
_cell_length_c     8.06264
_cell_angle_alpha  105.11567
_cell_angle_beta   105.11663
_cell_angle_gamma  109.15611
_cell_volume       264.26191
_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 0.62379 0.12385 0.24792 1.00000
  Sm2 Sm 0.87614 0.37620 0.75208 1.00000
  Sm3 Sm 0.24975 0.24976 0.49963 1.00000
  Sm4 Sm 0.12386 0.62380 0.24792 1.00000
  Sm5 Sm 0.37621 0.87615 0.75208 1.00000
  Sm6 Sm 0.75025 0.75024 0.50037 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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