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SmDy8Th3

Alexandria ALEX

Alex-ID: agm006014976 · Space group: I-42m (#121)

Basic Information

Formula
SmDy8Th3
Alex-ID
agm006014976
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
429.16
ų
Cell a
8.3605
Å
Cell b
8.3605
Å
Cell c
8.3605
Å
α angle
94.98
°
β angle
117.17
°
γ angle
117.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy8Th3
Sm
1.00 · 8.3%
Dy
8.00 · 66.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.7523
eV/atom
Formation energy
0.7427
eV/atom
Corrected total energy
-54.9087
eV
Raw total energy
-54.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8913
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8_304_spg8

Decomposition

DyTh SmDy5

Computed at

2023-09-12 15:45:35

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: agm006014976).

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 agm006014976
data_agm006014976
_cell_length_a     8.36055
_cell_length_b     8.36054
_cell_length_c     8.36055
_cell_angle_alpha  94.97966
_cell_angle_beta   117.16792
_cell_angle_gamma  117.16784
_cell_volume       429.16218
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.48235 0.22374 0.22374 1.00000
  Dy2 Dy 0.51765 0.74139 0.74139 1.00000
  Dy3 Dy 1.00000 0.77626 0.25861 1.00000
  Dy4 Dy 1.00000 0.25861 0.77626 1.00000
  Dy5 Dy 0.25504 0.37318 0.37318 1.00000
  Dy6 Dy 0.74496 0.11813 0.11813 1.00000
  Dy7 Dy 0.00000 0.62682 0.88187 1.00000
  Dy8 Dy 0.00000 0.88187 0.62682 1.00000
  Th1 Th 0.50000 0.75000 0.25000 1.00000
  Th2 Th 0.50000 0.25000 0.75000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
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