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Sm2Dy5Th4

Alexandria ALEX

Alex-ID: agm005653400 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy5Th4
Alex-ID
agm005653400
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.61
ų
Cell a
3.5779
Å
Cell b
8.7327
Å
Cell c
13.8041
Å
α angle
65.43
°
β angle
67.12
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5Th4
Sm
2.00 · 18.2%
Dy
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-61.7515
eV
Raw total energy
-61.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7571
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2023-06-22 17:15:58.021859

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: agm005653400).

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 agm005653400
data_agm005653400
_cell_length_a     3.57793
_cell_length_b     8.73269
_cell_length_c     13.80414
_cell_angle_alpha  65.43003
_cell_angle_beta   67.11860
_cell_angle_gamma  89.99414
_cell_volume       354.60777
_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 0.31223 0.36235 0.45858 1.00000
  Sm2 Sm 0.68777 0.63765 0.54142 1.00000
  Dy1 Dy 0.03586 0.91413 0.64263 1.00000
  Dy2 Dy 0.96414 0.08587 0.35737 1.00000
  Dy3 Dy 0.76577 0.45450 0.82277 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.23423 0.54550 0.17723 1.00000
  Th1 Th 0.40374 0.17895 0.73049 1.00000
  Th2 Th 0.86418 0.27293 0.09071 1.00000
  Th3 Th 0.59626 0.82105 0.26951 1.00000
  Th4 Th 0.13582 0.72707 0.90929 1.00000
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