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SmDy3Ru2

Alexandria ALEX

Alex-ID: agm005605896 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SmDy3Ru2
Alex-ID
agm005605896
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
291.63
ų
Cell a
4.4222
Å
Cell b
7.4699
Å
Cell c
8.8284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Ru2
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-77.9835
eV
Raw total energy
-77.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
6.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Sm7Ru3 Dy4Ru3 Dy2Ru

Computed at

2023-08-24 15:43:56.871026

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: agm005605896).

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 agm005605896
data_agm005605896
_cell_length_a     4.42225
_cell_length_b     7.46988
_cell_length_c     8.82836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.63312
_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 0.50000 0.51823 0.58367 1.00000
  Sm2 Sm 0.50000 0.01823 0.41633 1.00000
  Dy1 Dy 0.00000 0.48064 0.91652 1.00000
  Dy2 Dy 0.00000 0.98064 0.08348 1.00000
  Dy3 Dy 0.50000 0.64682 0.17570 1.00000
  Dy4 Dy 0.50000 0.14682 0.82430 1.00000
  Dy5 Dy 0.00000 0.35397 0.31884 1.00000
  Dy6 Dy 0.00000 0.85397 0.68116 1.00000
  Ru1 Ru 0.50000 0.75346 0.85959 1.00000
  Ru2 Ru 0.50000 0.25346 0.14041 1.00000
  Ru3 Ru 0.00000 0.24687 0.64499 1.00000
  Ru4 Ru 0.00000 0.74687 0.35501 1.00000
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