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Sm3Dy2ThBi6

Alexandria ALEX

Alex-ID: agm030195136 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy2ThBi6
Alex-ID
agm030195136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.90
ų
Cell a
7.8574
Å
Cell b
7.8574
Å
Cell c
7.8718
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2ThBi6
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.8513
eV/atom
Corrected total energy
-64.3017
eV
Raw total energy
-64.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm5ThBi6 Dy5ThBi6

Computed at

2025-02-13 09:08:56

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: agm030195136).

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 agm030195136
data_agm030195136
_cell_length_a     7.85737
_cell_length_b     7.85737
_cell_length_c     7.87185
_cell_angle_alpha  80.39591
_cell_angle_beta   99.60409
_cell_angle_gamma  60.02917
_cell_volume       396.89969
_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 0.16473 0.16473 0.00000 1.00000
  Sm2 Sm 0.83527 0.83527 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.33266 0.33266 0.50000 1.00000
  Dy2 Dy 0.66734 0.66734 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.42027 0.91713 0.74809 1.00000
  Bi2 Bi 0.25616 0.74384 0.25471 1.00000
  Bi3 Bi 0.57973 0.08287 0.25191 1.00000
  Bi4 Bi 0.08287 0.57973 0.74809 1.00000
  Bi5 Bi 0.74384 0.25616 0.74529 1.00000
  Bi6 Bi 0.91713 0.42027 0.25191 1.00000
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