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Sm3Dy3Th2

Alexandria ALEX

Alex-ID: agm005573530 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm3Dy3Th2
Alex-ID
agm005573530
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.32
ų
Cell a
6.1964
Å
Cell b
6.2012
Å
Cell c
8.7823
Å
α angle
61.94
°
β angle
61.98
°
γ angle
70.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy3Th2
Sm
3.00 · 37.5%
Dy
3.00 · 37.5%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-42.4851
eV
Raw total energy
-42.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_147_spg12

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2023-06-08 09:53:32.311646

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: agm005573530).

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 agm005573530
data_agm005573530
_cell_length_a     6.19639
_cell_length_b     6.20118
_cell_length_c     8.78233
_cell_angle_alpha  61.93907
_cell_angle_beta   61.97581
_cell_angle_gamma  70.77192
_cell_volume       260.32143
_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 0.62995 0.12948 0.74049 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.37005 0.87052 0.25951 1.00000
  Dy1 Dy 0.12776 0.62750 0.74478 1.00000
  Dy2 Dy 0.87224 0.37250 0.25522 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24853 0.24868 0.50282 1.00000
  Th2 Th 0.75147 0.75132 0.49718 1.00000
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