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Sm5Dy3

Alexandria ALEX

Alex-ID: agm010144271 · Space group: Amm2 (#38)

Basic Information

Formula
Sm5Dy3
Alex-ID
agm010144271
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
525.56
ų
Cell a
7.1974
Å
Cell b
7.1974
Å
Cell c
10.1455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy3
Sm
10.00 · 62.5%
Dy
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-74.5600
eV
Raw total energy
-74.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.3150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Sm3Dy5 Sm

Computed at

2024-05-05 16:08:57.946799

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: agm010144271).

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 agm010144271
data_agm010144271
_cell_length_a     7.19738
_cell_length_b     7.19738
_cell_length_c     10.14545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00603
_cell_volume       525.55792
_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 0.00127 0.00127 0.00000 1.00000
  Sm2 Sm 0.49916 0.00120 0.00000 1.00000
  Sm3 Sm 0.74997 0.25003 0.74851 1.00000
  Sm4 Sm 0.74997 0.25003 0.25149 1.00000
  Sm5 Sm 0.00120 0.49916 0.00000 1.00000
  Sm6 Sm 0.49910 0.49910 0.50000 1.00000
  Sm7 Sm 0.74995 0.74995 0.74896 1.00000
  Sm8 Sm 0.74995 0.74995 0.25104 1.00000
  Sm9 Sm 0.25003 0.74997 0.74851 1.00000
  Sm10 Sm 0.25003 0.74997 0.25149 1.00000
  Dy1 Dy 0.00091 0.00091 0.50000 1.00000
  Dy2 Dy 0.49869 0.00090 0.50000 1.00000
  Dy3 Dy 0.24998 0.24998 0.74833 1.00000
  Dy4 Dy 0.24998 0.24998 0.25167 1.00000
  Dy5 Dy 0.00090 0.49869 0.50000 1.00000
  Dy6 Dy 0.49889 0.49889 0.00000 1.00000
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