Navigation

HEAS Data Platform · Materials Science Database

Dy6TlIn5

Alexandria ALEX

Alex-ID: agm006111428 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6TlIn5
Alex-ID
agm006111428
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.82
ų
Cell a
5.3360
Å
Cell b
7.4852
Å
Cell c
8.4402
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6TlIn5
Tl
1.00 · 8.3%
Dy
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.4309
eV/atom
Corrected total energy
-49.0072
eV
Raw total energy
-49.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Dy4TlIn3 DyIn

Computed at

2023-09-16 23:47:06.583317

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: agm006111428).

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 agm006111428
data_agm006111428
_cell_length_a     5.33596
_cell_length_b     7.48518
_cell_length_c     8.44021
_cell_angle_alpha  89.99901
_cell_angle_beta   71.57257
_cell_angle_gamma  89.99685
_cell_volume       319.82226
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83306 0.74930 0.33390 1.00000
  Dy2 Dy 0.83304 0.25070 0.33390 1.00000
  Dy3 Dy 0.50003 0.25067 0.00000 1.00000
  Dy4 Dy 0.49997 0.74933 1.00000 1.00000
  Dy5 Dy 0.16696 0.74930 0.66610 1.00000
  Dy6 Dy 0.16694 0.25070 0.66610 1.00000
  In1 In 0.66652 0.50000 0.66696 1.00000
  In2 In 0.33311 0.00000 0.33379 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66689 1.00000 0.66621 1.00000
  In5 In 0.33348 0.50000 0.33304 1.00000
Get direct link