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Sm6YTh

Alexandria ALEX

Alex-ID: agm005759067 · Space group: C2/m (#12)

Basic Information

Formula
Sm6YTh
Alex-ID
agm005759067
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.16
ų
Cell a
6.6927
Å
Cell b
6.6837
Å
Cell c
6.8554
Å
α angle
90.06
°
β angle
60.65
°
γ angle
88.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6YTh
Sm
6.00 · 75.0%
Y
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
0.2025
eV/atom
Corrected total energy
-40.6069
eV
Raw total energy
-40.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_257_spg12

Decomposition

Sm2Y Y2Th3 Sm

Computed at

2023-07-25 08:58:23.271530

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: agm005759067).

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 agm005759067
data_agm005759067
_cell_length_a     6.69273
_cell_length_b     6.68373
_cell_length_c     6.85544
_cell_angle_alpha  90.06441
_cell_angle_beta   60.64909
_cell_angle_gamma  88.47141
_cell_volume       267.16481
_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 0.07658 0.74900 0.49542 1.00000
  Sm2 Sm 0.57278 0.75249 0.50040 1.00000
  Sm3 Sm 0.42722 0.24751 0.49960 1.00000
  Sm4 Sm 0.92342 0.25100 0.50458 1.00000
  Sm5 Sm 0.53149 0.75574 0.99691 1.00000
  Sm6 Sm 0.46851 0.24426 0.00309 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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