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Sm4Dy5Th2

Alexandria ALEX

Alex-ID: agm005649802 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Dy5Th2
Alex-ID
agm005649802
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.36
ų
Cell a
3.5875
Å
Cell b
9.4737
Å
Cell c
15.1935
Å
α angle
79.76
°
β angle
135.09
°
γ angle
100.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy5Th2
Sm
4.00 · 36.4%
Dy
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-56.4541
eV
Raw total energy
-56.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2023-06-22 14:59:32.669354

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: agm005649802).

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 agm005649802
data_agm005649802
_cell_length_a     3.58750
_cell_length_b     9.47372
_cell_length_c     15.19350
_cell_angle_alpha  79.76080
_cell_angle_beta   135.09373
_cell_angle_gamma  100.75213
_cell_volume       357.36298
_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 0.22571 0.17829 0.54545 1.00000
  Sm2 Sm 0.39007 0.72223 0.17632 1.00000
  Sm3 Sm 0.77429 0.82171 0.45455 1.00000
  Sm4 Sm 0.60993 0.27777 0.82368 1.00000
  Dy1 Dy 0.68763 0.54771 0.63818 1.00000
  Dy2 Dy 0.31237 0.45229 0.36182 1.00000
  Dy3 Dy 0.14352 0.90597 0.73037 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.85648 0.09403 0.26963 1.00000
  Th1 Th 0.03858 0.63417 0.90738 1.00000
  Th2 Th 0.96142 0.36583 0.09262 1.00000
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