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Sm6DyTh

Alexandria ALEX

Alex-ID: agm005752304 · Space group: C2/m (#12)

Basic Information

Formula
Sm6DyTh
Alex-ID
agm005752304
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.37
ų
Cell a
6.6937
Å
Cell b
6.6599
Å
Cell c
6.8570
Å
α angle
89.81
°
β angle
60.69
°
γ angle
88.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6DyTh
Sm
6.00 · 75.0%
Dy
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
0.2051
eV/atom
Corrected total energy
-38.7261
eV
Raw total energy
-38.7261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

DyTh Sm

Computed at

2023-07-25 03:15:15.101077

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: agm005752304).

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 agm005752304
data_agm005752304
_cell_length_a     6.69367
_cell_length_b     6.65991
_cell_length_c     6.85701
_cell_angle_alpha  89.81372
_cell_angle_beta   60.68860
_cell_angle_gamma  88.09980
_cell_volume       266.36842
_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 0.07737 0.74821 0.49690 1.00000
  Sm2 Sm 0.57500 0.75135 0.49965 1.00000
  Sm3 Sm 0.42500 0.24865 0.50035 1.00000
  Sm4 Sm 0.92263 0.25179 0.50310 1.00000
  Sm5 Sm 0.53213 0.75561 0.99760 1.00000
  Sm6 Sm 0.46787 0.24439 0.00240 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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