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Sm8Dy4Er3

Alexandria ALEX

Alex-ID: agm005706838 · Space group: R-3m (#166)

Basic Information

Formula
Sm8Dy4Er3
Alex-ID
agm005706838
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.54
ų
Cell a
6.9667
Å
Cell b
6.9667
Å
Cell c
12.5018
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Dy4Er3
Sm
8.00 · 53.3%
Dy
4.00 · 26.7%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-67.6059
eV
Raw total energy
-67.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Sm3(DyEr2)2 Sm3Dy5 Sm4DyEr

Computed at

2023-06-29 19:16:29.388349

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: agm005706838).

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 agm005706838
data_agm005706838
_cell_length_a     6.96667
_cell_length_b     6.96667
_cell_length_c     12.50178
_cell_angle_alpha  73.82160
_cell_angle_beta   73.82160
_cell_angle_gamma  59.99999
_cell_volume       497.53688
_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 0.24533 0.24533 0.26401 1.00000
  Sm2 Sm 0.24770 0.75016 0.25198 1.00000
  Sm3 Sm 0.75016 0.75016 0.25198 1.00000
  Sm4 Sm 0.75016 0.24770 0.25198 1.00000
  Sm5 Sm 0.75467 0.75467 0.73599 1.00000
  Sm6 Sm 0.75230 0.24984 0.74802 1.00000
  Sm7 Sm 0.24984 0.24984 0.74802 1.00000
  Sm8 Sm 0.24984 0.75230 0.74802 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33600 0.33600 0.99199 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.66400 0.66400 0.00801 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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