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Sm4Dy2Th5

Alexandria ALEX

Alex-ID: agm005678706 · Space group: P2/m (#10)

Basic Information

Formula
Sm4Dy2Th5
Alex-ID
agm005678706
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.25
ų
Cell a
3.4770
Å
Cell b
8.8839
Å
Cell c
11.7639
Å
α angle
85.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy2Th5
Sm
4.00 · 36.4%
Dy
2.00 · 18.2%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.1489
eV/atom
Corrected total energy
-63.5753
eV
Raw total energy
-63.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
18.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

DyTh DyTh3 Sm

Computed at

2023-06-22 15:02:20.454049

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: agm005678706).

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 agm005678706
data_agm005678706
_cell_length_a     3.47698
_cell_length_b     8.88386
_cell_length_c     11.76389
_cell_angle_alpha  85.48357
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.24615
_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 0.50000 0.29487 0.55332 1.00000
  Sm2 Sm 0.50000 0.84118 0.90191 1.00000
  Sm3 Sm 0.50000 0.70513 0.44668 1.00000
  Sm4 Sm 0.50000 0.15882 0.09809 1.00000
  Dy1 Dy 0.00000 0.94267 0.63665 1.00000
  Dy2 Dy 0.00000 0.05733 0.36335 1.00000
  Th1 Th 0.00000 0.42720 0.28691 1.00000
  Th2 Th 0.00000 0.79120 0.17666 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.20880 0.82334 1.00000
  Th5 Th 0.00000 0.57280 0.71309 1.00000
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