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Sm4Dy3Y8

Alexandria ALEX

Alex-ID: agm005705479 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Dy3Y8
Alex-ID
agm005705479
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
499.51
ų
Cell a
6.9883
Å
Cell b
6.9883
Å
Cell c
12.4808
Å
α angle
73.74
°
β angle
73.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy3Y8
Sm
4.00 · 26.7%
Dy
3.00 · 20.0%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-82.3874
eV
Raw total energy
-82.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Sm2DyY6 SmDy5 SmY2

Computed at

2023-06-29 19:29:15.449368

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: agm005705479).

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 agm005705479
data_agm005705479
_cell_length_a     6.98828
_cell_length_b     6.98828
_cell_length_c     12.48082
_cell_angle_alpha  73.74203
_cell_angle_beta   73.74204
_cell_angle_gamma  60.00000
_cell_volume       499.51248
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33626 0.33626 0.99123 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.66374 0.66374 0.00877 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.24519 0.24519 0.26442 1.00000
  Y2 Y 0.24803 0.75019 0.25160 1.00000
  Y3 Y 0.75019 0.75019 0.25160 1.00000
  Y4 Y 0.75019 0.24803 0.25160 1.00000
  Y5 Y 0.75481 0.75481 0.73558 1.00000
  Y6 Y 0.75197 0.24981 0.74840 1.00000
  Y7 Y 0.24981 0.24981 0.74840 1.00000
  Y8 Y 0.24981 0.75197 0.74840 1.00000
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