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Sm2Dy

Alexandria ALEX

Alex-ID: agm003294635 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sm2Dy
Alex-ID
agm003294635
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
202.02
ų
Cell a
3.4973
Å
Cell b
3.4973
Å
Cell c
16.7014
Å
α angle
96.01
°
β angle
96.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy
Sm
4.00 · 66.7%
Dy
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
0.1423
eV/atom
Corrected total energy
-27.2479
eV
Raw total energy
-27.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9673
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Sm3Dy5 Sm

Computed at

2022-01-17 08:32:39.489378

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: agm003294635).

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 agm003294635
data_agm003294635
_cell_length_a     3.49726
_cell_length_b     3.49726
_cell_length_c     16.70141
_cell_angle_alpha  96.00985
_cell_angle_beta   96.00985
_cell_angle_gamma  90.00002
_cell_volume       202.02020
_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 0.57800 0.57800 0.15601 1.00000
  Sm2 Sm 0.67200 0.17200 0.34399 1.00000
  Sm3 Sm 0.42200 0.42200 0.84399 1.00000
  Sm4 Sm 0.82800 0.32800 0.65601 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
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