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Dy5TlIn6

Alexandria ALEX

Alex-ID: agm006137692 · Space group: Immm (#71)

Basic Information

Formula
Dy5TlIn6
Alex-ID
agm006137692
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.73
ų
Cell a
4.8118
Å
Cell b
9.0640
Å
Cell c
8.9107
Å
α angle
120.57
°
β angle
105.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TlIn6
Tl
1.00 · 8.3%
In
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-46.7618
eV
Raw total energy
-46.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.0680
Total magnetisation
-0.0056
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Dy4Tl3In Dy4TlIn3 Dy3In5

Computed at

2023-08-28 16:13:28.876662

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: agm006137692).

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 agm006137692
data_agm006137692
_cell_length_a     4.81178
_cell_length_b     9.06401
_cell_length_c     8.91068
_cell_angle_alpha  120.57094
_cell_angle_beta   105.66445
_cell_angle_gamma  89.99974
_cell_volume       317.73273
_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
  In1 In 0.17238 0.43017 0.34476 1.00000
  In2 In 0.17238 0.91459 0.34476 1.00000
  In3 In 0.50000 0.26753 0.00000 1.00000
  In4 In 0.50000 0.73247 1.00000 1.00000
  In5 In 0.82762 0.08541 0.65524 1.00000
  In6 In 0.82762 0.56983 0.65524 1.00000
  Dy1 Dy 0.35461 0.85461 0.70921 1.00000
  Dy2 Dy 0.67322 0.67322 0.34644 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.32678 0.32678 0.65356 1.00000
  Dy5 Dy 0.64539 0.14539 0.29079 1.00000
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