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Dy6Tl5Cd

Alexandria ALEX

Alex-ID: agm003676136 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Tl5Cd
Alex-ID
agm003676136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.92
ų
Cell a
9.8376
Å
Cell b
6.4663
Å
Cell c
6.4897
Å
α angle
60.12
°
β angle
83.62
°
γ angle
77.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Tl5Cd
Dy
6.00 · 50.0%
Tl
5.00 · 41.7%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-43.3203
eV
Raw total energy
-43.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

DyTl Dy3Tl2Cd

Computed at

2022-04-09 19:45:27.842727

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: agm003676136).

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 agm003676136
data_agm003676136
_cell_length_a     9.83756
_cell_length_b     6.46634
_cell_length_c     6.48966
_cell_angle_alpha  60.11880
_cell_angle_beta   83.61857
_cell_angle_gamma  77.10910
_cell_volume       348.92467
_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 0.75229 0.08196 0.33170 1.00000
  Dy2 Dy 0.24771 0.58634 0.33170 1.00000
  Dy3 Dy 0.24973 0.24763 1.00000 1.00000
  Dy4 Dy 0.75027 0.75237 0.00000 1.00000
  Dy5 Dy 0.75229 0.41366 0.66830 1.00000
  Dy6 Dy 0.24771 0.91804 0.66830 1.00000
  Tl1 Tl 0.50000 0.16858 0.66284 1.00000
  Tl2 Tl 0.00000 0.33453 0.33095 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 1.00000 0.66547 0.66905 1.00000
  Tl5 Tl 0.50000 0.83142 0.33716 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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