Navigation

HEAS Data Platform · Materials Science Database

Dy6TlSi2

Alexandria ALEX

Alex-ID: agm005695953 · Space group: Immm (#71)

Basic Information

Formula
Dy6TlSi2
Alex-ID
agm005695953
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
474.76
ų
Cell a
8.5226
Å
Cell b
8.5226
Å
Cell c
8.5226
Å
α angle
105.52
°
β angle
110.74
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6TlSi2
Dy
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-90.7427
eV
Raw total energy
-90.7427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
14.8616
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Dy5TlSi2 Dy

Computed at

2023-07-09 13:25:05.258927

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: agm005695953).

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 agm005695953
data_agm005695953
_cell_length_a     8.52259
_cell_length_b     8.52259
_cell_length_c     8.52259
_cell_angle_alpha  105.51802
_cell_angle_beta   110.73974
_cell_angle_gamma  112.23059
_cell_volume       474.76062
_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
  Dy1 Dy 0.53715 0.72224 0.81491 1.00000
  Dy2 Dy 0.46285 0.27776 0.18509 1.00000
  Dy3 Dy 0.09267 0.27776 0.81491 1.00000
  Dy4 Dy 0.90733 0.72224 0.18509 1.00000
  Dy5 Dy 0.79469 0.75982 0.55451 1.00000
  Dy6 Dy 0.20531 0.24018 0.44549 1.00000
  Dy7 Dy 0.20531 0.75982 0.96513 1.00000
  Dy8 Dy 0.79469 0.24018 0.03487 1.00000
  Dy9 Dy 0.70318 0.38250 0.67932 1.00000
  Dy10 Dy 0.29682 0.61750 0.32068 1.00000
  Dy11 Dy 0.29682 0.97613 0.67932 1.00000
  Dy12 Dy 0.70318 0.02387 0.32068 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38418 0.88418 1.00000
  Si2 Si 0.50000 0.61582 0.11582 1.00000
  Si3 Si 0.63041 1.00000 0.63041 1.00000
  Si4 Si 0.36959 0.00000 0.36959 1.00000
Get direct link