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Sm6DyTl4

Alexandria ALEX

Alex-ID: agm003662424 · Space group: I-42m (#121)

Basic Information

Formula
Sm6DyTl4
Alex-ID
agm003662424
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
358.79
ų
Cell a
9.6372
Å
Cell b
9.6372
Å
Cell c
9.6372
Å
α angle
57.06
°
β angle
140.52
°
γ angle
140.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6DyTl4
Sm
6.00 · 54.5%
Dy
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.1530
eV/atom
Corrected total energy
-44.0934
eV
Raw total energy
-44.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
10.3162
Total magnetisation
1.0961
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Dy9Tl4 SmDy5 Sm5Tl3

Computed at

2022-04-08 14:09:04.679271

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: agm003662424).

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 agm003662424
data_agm003662424
_cell_length_a     9.63718
_cell_length_b     9.63718
_cell_length_c     9.63718
_cell_angle_alpha  57.06216
_cell_angle_beta   140.52161
_cell_angle_gamma  140.52161
_cell_volume       358.79309
_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 1.00000 0.91563 0.44346 1.00000
  Sm2 Sm 1.00000 0.44346 0.91563 1.00000
  Sm3 Sm 0.52783 0.08437 0.08437 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.47217 0.55654 0.55654 1.00000
  Sm6 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10798 0.62325 1.00000
  Tl2 Tl 0.48472 0.37675 0.37675 1.00000
  Tl3 Tl 0.00000 0.62325 0.10798 1.00000
  Tl4 Tl 0.51528 0.89202 0.89202 1.00000
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