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Sm2Dy

Alexandria ALEX

Alex-ID: agm019671578 · Space group: Imma (#74)

Basic Information

Formula
Sm2Dy
Alex-ID
agm019671578
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
395.77
ų
Cell a
9.5252
Å
Cell b
9.5252
Å
Cell c
10.1727
Å
α angle
57.75
°
β angle
122.25
°
γ angle
149.00
°

Composition

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

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-55.9713
eV
Raw total energy
-55.9713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.0521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9122_spg74

Decomposition

Sm3Dy5 Sm

Computed at

2025-04-14 08:18:47

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: agm019671578).

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 agm019671578
data_agm019671578
_cell_length_a     9.52520
_cell_length_b     9.52520
_cell_length_c     10.17265
_cell_angle_alpha  57.74648
_cell_angle_beta   122.25352
_cell_angle_gamma  149.00300
_cell_volume       395.77200
_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 0.33350 0.66650 0.83201 1.00000
  Sm2 Sm 0.66650 0.33350 0.66501 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.66650 0.33350 0.16799 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.33350 0.66650 0.33499 1.00000
  Sm7 Sm 0.16595 0.83405 0.91598 1.00000
  Sm8 Sm 0.83405 0.16595 0.08402 1.00000
  Dy1 Dy 0.83340 0.16660 0.58341 1.00000
  Dy2 Dy 0.50070 0.49930 0.25069 1.00000
  Dy3 Dy 0.16660 0.83340 0.41659 1.00000
  Dy4 Dy 0.49930 0.50070 0.74931 1.00000
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