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Sm3Dy5Tl2

Alexandria ALEX

Alex-ID: agm003344827 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm3Dy5Tl2
Alex-ID
agm003344827
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
645.73
ų
Cell a
6.4689
Å
Cell b
10.5784
Å
Cell c
10.5784
Å
α angle
93.89
°
β angle
72.20
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy5Tl2
Sm
6.00 · 30.0%
Dy
10.00 · 50.0%
Tl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
0.1020
eV/atom
Corrected total energy
-81.8033
eV
Raw total energy
-81.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
27.0524
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

Dy9Tl4 SmDy5 Sm5Tl3

Computed at

2022-02-02 13:51:43.136422

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: agm003344827).

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 agm003344827
data_agm003344827
_cell_length_a     6.46888
_cell_length_b     10.57836
_cell_length_c     10.57836
_cell_angle_alpha  93.89018
_cell_angle_beta   72.19614
_cell_angle_gamma  72.19610
_cell_volume       645.72786
_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 0.25000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.38130 0.35514 0.88226 1.00000
  Sm4 Sm 0.61870 0.64486 0.11774 1.00000
  Sm5 Sm 0.88130 0.88226 0.35514 1.00000
  Sm6 Sm 0.11870 0.11774 0.64486 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.75000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50303 0.74697 0.74697 1.00000
  Dy4 Dy 0.99697 0.25303 0.25303 1.00000
  Dy5 Dy 0.49697 0.25303 0.25303 1.00000
  Dy6 Dy 0.00303 0.74697 0.74697 1.00000
  Dy7 Dy 0.11907 0.54477 0.21709 1.00000
  Dy8 Dy 0.88093 0.45523 0.78291 1.00000
  Dy9 Dy 0.61907 0.21709 0.54478 1.00000
  Dy10 Dy 0.38093 0.78291 0.45522 1.00000
  Tl1 Tl 0.13429 0.71992 0.01149 1.00000
  Tl2 Tl 0.86571 0.28008 0.98851 1.00000
  Tl3 Tl 0.63429 0.01149 0.71992 1.00000
  Tl4 Tl 0.36571 0.98851 0.28008 1.00000
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