Navigation

HEAS Data Platform · Materials Science Database

Dy5YTl6

Alexandria ALEX

Alex-ID: agm064096712 · Space group: Cmmm (#65)

Basic Information

Formula
Dy5YTl6
Alex-ID
agm064096712
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.47
ų
Cell a
8.2430
Å
Cell b
8.2430
Å
Cell c
8.0277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5YTl6
Dy
5.00 · 41.7%
Y
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-47.8069
eV
Raw total energy
-47.8069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.7203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Dy2YTl3 DyTl

Computed at

2025-01-19 13:12:47

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: agm064096712).

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 agm064096712
data_agm064096712
_cell_length_a     8.24295
_cell_length_b     8.24295
_cell_length_c     8.02768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97246
_cell_volume       328.46988
_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 0.66665 0.33335 0.50000 1.00000
  Dy2 Dy 0.33329 0.66671 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.66671 0.33329 0.00000 1.00000
  Dy5 Dy 0.33335 0.66665 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83321 0.16679 0.25011 1.00000
  Tl2 Tl 0.83321 0.16679 0.74989 1.00000
  Tl3 Tl 0.50000 0.50000 0.74982 1.00000
  Tl4 Tl 0.50000 0.50000 0.25018 1.00000
  Tl5 Tl 0.16679 0.83321 0.25011 1.00000
  Tl6 Tl 0.16679 0.83321 0.74989 1.00000
Get direct link