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Sm3Dy5Er4

Alexandria ALEX

Alex-ID: agm005698716 · Space group: P-1 (#2)

Basic Information

Formula
Sm3Dy5Er4
Alex-ID
agm005698716
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.24
ų
Cell a
7.0999
Å
Cell b
11.2246
Å
Cell c
12.7961
Å
α angle
151.29
°
β angle
56.35
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy5Er4
Sm
3.00 · 25.0%
Dy
5.00 · 41.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-55.2059
eV
Raw total energy
-55.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
15.2542
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

Computed at

2023-06-29 14:03:24.299724

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: agm005698716).

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 agm005698716
data_agm005698716
_cell_length_a     7.09991
_cell_length_b     11.22463
_cell_length_c     12.79605
_cell_angle_alpha  151.28528
_cell_angle_beta   56.34935
_cell_angle_gamma  129.28132
_cell_volume       379.23922
_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 0.58452 0.16794 0.33394 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.41548 0.83206 0.66606 1.00000
  Dy1 Dy 0.33351 0.66777 0.83423 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.74891 0.50111 0.00105 1.00000
  Dy4 Dy 0.25109 0.49889 0.99895 1.00000
  Dy5 Dy 0.66648 0.33223 0.16577 1.00000
  Er1 Er 0.91746 0.83372 0.66758 1.00000
  Er2 Er 0.83337 0.66723 0.83376 1.00000
  Er3 Er 0.16663 0.33277 0.16624 1.00000
  Er4 Er 0.08254 0.16628 0.33242 1.00000
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