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SmDy3Th2

Alexandria ALEX

Alex-ID: agm003409130 · Space group: P2_1/m (#11)

Basic Information

Formula
SmDy3Th2
Alex-ID
agm003409130
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
385.56
ų
Cell a
3.5769
Å
Cell b
10.0772
Å
Cell c
10.6967
Å
α angle
89.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Th2
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-66.3192
eV
Raw total energy
-66.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
15.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1055_spg11

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2022-02-14 18:06:36.585022

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: agm003409130).

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 agm003409130
data_agm003409130
_cell_length_a     3.57688
_cell_length_b     10.07721
_cell_length_c     10.69666
_cell_angle_alpha  89.74525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.55697
_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 0.25000 0.87647 0.75061 1.00000
  Sm2 Sm 0.75000 0.12353 0.24939 1.00000
  Dy1 Dy 0.75000 0.13318 0.58215 1.00000
  Dy2 Dy 0.25000 0.86682 0.41785 1.00000
  Dy3 Dy 0.75000 0.62455 0.25047 1.00000
  Dy4 Dy 0.25000 0.37545 0.74953 1.00000
  Dy5 Dy 0.25000 0.37024 0.08256 1.00000
  Dy6 Dy 0.75000 0.62976 0.91744 1.00000
  Th1 Th 0.25000 0.37981 0.41853 1.00000
  Th2 Th 0.75000 0.62019 0.58147 1.00000
  Th3 Th 0.75000 0.12395 0.91890 1.00000
  Th4 Th 0.25000 0.87605 0.08110 1.00000
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