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Sm6DyTm2

Alexandria ALEX

Alex-ID: agm005629072 · Space group: Ibam (#72)

Basic Information

Formula
Sm6DyTm2
Alex-ID
agm005629072
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
584.38
ų
Cell a
5.6976
Å
Cell b
11.9221
Å
Cell c
11.9221
Å
α angle
48.38
°
β angle
103.80
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6DyTm2
Sm
12.00 · 66.7%
Dy
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-82.5783
eV
Raw total energy
-82.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
27.2061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-07-09 14:48:48.940450

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: agm005629072).

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 agm005629072
data_agm005629072
_cell_length_a     5.69761
_cell_length_b     11.92213
_cell_length_c     11.92213
_cell_angle_alpha  48.38386
_cell_angle_beta   103.79843
_cell_angle_gamma  103.79843
_cell_volume       584.38449
_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 0.81737 0.50324 0.66563 1.00000
  Sm2 Sm 0.68263 0.33437 0.49676 1.00000
  Sm3 Sm 0.18263 0.49676 0.33437 1.00000
  Sm4 Sm 0.31737 0.66563 0.50324 1.00000
  Sm5 Sm 0.91908 0.92041 0.41771 1.00000
  Sm6 Sm 0.58092 0.58229 0.07959 1.00000
  Sm7 Sm 0.08092 0.07959 0.58229 1.00000
  Sm8 Sm 0.41908 0.41771 0.92041 1.00000
  Sm9 Sm 0.14976 0.83101 0.99981 1.00000
  Sm10 Sm 0.35024 0.00019 0.16899 1.00000
  Sm11 Sm 0.85024 0.16899 0.00019 1.00000
  Sm12 Sm 0.64976 0.99981 0.83101 1.00000
  Dy1 Dy 0.25000 0.24891 0.75109 1.00000
  Dy2 Dy 0.75000 0.75109 0.24891 1.00000
  Tm1 Tm 0.01110 0.66660 0.83247 1.00000
  Tm2 Tm 0.48890 0.16753 0.33340 1.00000
  Tm3 Tm 0.98890 0.33340 0.16753 1.00000
  Tm4 Tm 0.51110 0.83247 0.66660 1.00000
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