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Sm2Dy

Alexandria ALEX

Alex-ID: agm059176406 · Space group: C2 (#5)

Basic Information

Formula
Sm2Dy
Alex-ID
agm059176406
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
394.93
ų
Cell a
6.2557
Å
Cell b
6.2557
Å
Cell c
11.6559
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy
Sm
8.00 · 66.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-56.1431
eV
Raw total energy
-56.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.0179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_845_spg194

Decomposition

Sm3Dy5 Sm

Computed at

2025-03-08 06:52:45

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: agm059176406).

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 agm059176406
data_agm059176406
_cell_length_a     6.25574
_cell_length_b     6.25574
_cell_length_c     11.65593
_cell_angle_alpha  90.00587
_cell_angle_beta   89.99413
_cell_angle_gamma  59.97457
_cell_volume       394.93260
_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 0.49966 0.16691 0.24999 1.00000
  Sm2 Sm 0.50097 0.50097 0.00000 1.00000
  Sm3 Sm 0.16486 0.83491 0.25000 1.00000
  Sm4 Sm 0.83491 0.16486 0.75000 1.00000
  Sm5 Sm 0.16677 0.16677 0.00000 1.00000
  Sm6 Sm 0.83280 0.83280 0.50000 1.00000
  Sm7 Sm 0.50095 0.50095 0.50000 1.00000
  Sm8 Sm 0.16691 0.49966 0.75001 1.00000
  Dy1 Dy 0.83257 0.83257 0.00000 1.00000
  Dy2 Dy 0.83428 0.50040 0.25001 1.00000
  Dy3 Dy 0.50040 0.83428 0.74999 1.00000
  Dy4 Dy 0.16681 0.16681 0.50000 1.00000
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