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SrDy5Tl6

Alexandria ALEX

Alex-ID: agm006111515 · Space group: Immm (#71)

Basic Information

Formula
SrDy5Tl6
Alex-ID
agm006111515
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.28
ų
Cell a
5.4622
Å
Cell b
7.5841
Å
Cell c
9.4296
Å
α angle
113.71
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy5Tl6
Sr
1.00 · 8.3%
Tl
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.3299
eV/atom
Corrected total energy
-42.8643
eV
Raw total energy
-42.8643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5061
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

DyTl SrTl

Computed at

2023-09-09 03:31:46.372725

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: agm006111515).

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 agm006111515
data_agm006111515
_cell_length_a     5.46217
_cell_length_b     7.58412
_cell_length_c     9.42957
_cell_angle_alpha  113.71281
_cell_angle_beta   106.83633
_cell_angle_gamma  89.99871
_cell_volume       339.28148
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17027 0.42708 0.34053 1.00000
  Tl2 Tl 0.17026 0.91345 0.34053 1.00000
  Tl3 Tl 0.50000 0.26392 1.00000 1.00000
  Tl4 Tl 0.50000 0.73608 0.00000 1.00000
  Tl5 Tl 0.82974 0.08655 0.65947 1.00000
  Tl6 Tl 0.82973 0.57292 0.65947 1.00000
  Dy1 Dy 0.33825 0.83825 0.67650 1.00000
  Dy2 Dy 0.66878 0.66878 0.33757 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.33122 0.33122 0.66243 1.00000
  Dy5 Dy 0.66175 0.16175 0.32350 1.00000
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