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Sm3DyTl4

Alexandria ALEX

Alex-ID: agm034753014 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm3DyTl4
Alex-ID
agm034753014
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.47
ų
Cell a
7.6884
Å
Cell b
7.6884
Å
Cell c
3.8482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyTl4
Sm
3.00 · 37.5%
Dy
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3714
eV/atom
Corrected total energy
-31.2108
eV
Raw total energy
-31.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
6.4731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Sm3DyTl4

Computed at

2025-02-06 15:10:18

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: agm034753014).

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 agm034753014
data_agm034753014
_cell_length_a     7.68838
_cell_length_b     7.68838
_cell_length_c     3.84823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.47323
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.74638 0.74638 0.50000 1.00000
  Tl2 Tl 0.25362 0.25362 0.50000 1.00000
  Tl3 Tl 0.74638 0.25362 0.50000 1.00000
  Tl4 Tl 0.25362 0.74638 0.50000 1.00000
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