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SmDy(ThTl2)2

Alexandria ALEX

Alex-ID: agm034340579 · Space group: P4/mmm (#123)

Basic Information

Formula
SmDy(ThTl2)2
Alex-ID
agm034340579
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.94
ų
Cell a
5.0407
Å
Cell b
5.0407
Å
Cell c
8.9710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(ThTl2)2
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Th
2.00 · 25.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2461
eV/atom
Corrected total energy
-35.6059
eV
Raw total energy
-35.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1036
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

SmDyTl2 ThTl

Computed at

2025-02-13 09:05:46

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: agm034340579).

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 agm034340579
data_agm034340579
_cell_length_a     5.04066
_cell_length_b     5.04066
_cell_length_c     8.97096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.93657
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.74244 1.00000
  Tl2 Tl 0.00000 0.50000 0.25756 1.00000
  Tl3 Tl 0.50000 0.00000 0.74244 1.00000
  Tl4 Tl 0.50000 0.00000 0.25756 1.00000
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