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Sm8DyTh2

Alexandria ALEX

Alex-ID: agm003522682 · Space group: C2/m (#12)

Basic Information

Formula
Sm8DyTh2
Alex-ID
agm003522682
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.34
ų
Cell a
5.7089
Å
Cell b
10.2329
Å
Cell c
10.2329
Å
α angle
40.33
°
β angle
92.81
°
γ angle
92.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8DyTh2
Sm
8.00 · 72.7%
Dy
1.00 · 9.1%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
0.2078
eV/atom
Corrected total energy
-54.9506
eV
Raw total energy
-54.9506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

DyTh DyTh3 Sm

Computed at

2022-03-17 19:03:55.019644

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: agm003522682).

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 agm003522682
data_agm003522682
_cell_length_a     5.70888
_cell_length_b     10.23287
_cell_length_c     10.23287
_cell_angle_alpha  40.32859
_cell_angle_beta   92.81496
_cell_angle_gamma  92.81496
_cell_volume       386.33975
_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 0.26466 0.13784 0.60158 1.00000
  Sm2 Sm 0.26466 0.60158 0.13784 1.00000
  Sm3 Sm 0.73534 0.86216 0.39842 1.00000
  Sm4 Sm 0.23338 0.54778 0.54778 1.00000
  Sm5 Sm 0.73534 0.39842 0.86216 1.00000
  Sm6 Sm 0.22149 0.18361 0.18361 1.00000
  Sm7 Sm 0.77851 0.81639 0.81639 1.00000
  Sm8 Sm 0.76662 0.45222 0.45222 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.72247 0.28067 0.28067 1.00000
  Th2 Th 0.27753 0.71933 0.71933 1.00000
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