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Sm4Dy5

Alexandria ALEX

Alex-ID: agm005536768 · Space group: Immm (#71)

Basic Information

Formula
Sm4Dy5
Alex-ID
agm005536768
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.62
ų
Cell a
3.6537
Å
Cell b
9.1466
Å
Cell c
9.1466
Å
α angle
92.00
°
β angle
78.50
°
γ angle
78.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy5
Sm
4.00 · 44.4%
Dy
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-41.5880
eV
Raw total energy
-41.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_125_spg71

Decomposition

Sm3Dy5 Sm

Computed at

2023-05-28 08:11:13.205590

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: agm005536768).

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 agm005536768
data_agm005536768
_cell_length_a     3.65366
_cell_length_b     9.14661
_cell_length_c     9.14661
_cell_angle_alpha  92.00013
_cell_angle_beta   78.49762
_cell_angle_gamma  78.49761
_cell_volume       292.62355
_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 0.35699 0.62091 0.66567 1.00000
  Sm2 Sm 0.35699 0.99901 0.28758 1.00000
  Sm3 Sm 0.64301 0.71242 0.00099 1.00000
  Sm4 Sm 0.64301 0.33433 0.37909 1.00000
  Dy1 Dy 0.00000 0.04125 0.95875 1.00000
  Dy2 Dy 1.00000 0.29209 0.70791 1.00000
  Dy3 Dy 0.00000 0.66667 0.33333 1.00000
  Dy4 Dy 0.29479 0.37206 0.03873 1.00000
  Dy5 Dy 0.70521 0.96127 0.62794 1.00000
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