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Sm5(DyTl2)2

Alexandria ALEX

Alex-ID: agm003360412 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(DyTl2)2
Alex-ID
agm003360412
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.99
ų
Cell a
3.6252
Å
Cell b
28.8362
Å
Cell c
10.0629
Å
α angle
157.72
°
β angle
100.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyTl2)2
Sm
5.00 · 45.5%
Dy
2.00 · 18.2%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-41.7396
eV
Raw total energy
-41.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1783
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B4C5_606_spg12

Decomposition

Dy9Tl4 Dy5Tl3 Sm5Tl3

Computed at

2022-02-05 20:00:27.400493

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: agm003360412).

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 agm003360412
data_agm003360412
_cell_length_a     3.62520
_cell_length_b     28.83623
_cell_length_c     10.06292
_cell_angle_alpha  157.71759
_cell_angle_beta   100.37713
_cell_angle_gamma  90.00000
_cell_volume       350.98773
_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 0.79423 0.42154 0.58845 1.00000
  Sm2 Sm 0.20577 0.57846 0.41155 1.00000
  Sm3 Sm 0.02546 0.34205 0.05092 1.00000
  Sm4 Sm 0.50000 1.00000 0.00000 1.00000
  Sm5 Sm 0.97454 0.65795 0.94908 1.00000
  Dy1 Dy 0.31286 0.77564 0.62571 1.00000
  Dy2 Dy 0.68714 0.22436 0.37429 1.00000
  Tl1 Tl 0.23797 0.08153 0.47594 1.00000
  Tl2 Tl 0.03837 0.84663 0.07674 1.00000
  Tl3 Tl 0.76203 0.91847 0.52406 1.00000
  Tl4 Tl 0.96163 0.15337 0.92326 1.00000
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