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DyTl2Cd

Alexandria ALEX

Alex-ID: agm077651364 · Space group: P4_2/mmc (#131)

Basic Information

Formula
DyTl2Cd
Alex-ID
agm077651364
Elements
3
Sites
8
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
205.30
ų
Cell a
4.6391
Å
Cell b
4.6391
Å
Cell c
9.5392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTl2Cd
Dy
2.00 · 25.0%
Tl
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-22.3955
eV
Raw total energy
-22.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
4.0857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

DyTl3 DyCd3

Computed at

2025-01-09 01:23:43

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: agm077651364).

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 agm077651364
data_agm077651364
_cell_length_a     4.63910
_cell_length_b     4.63910
_cell_length_c     9.53923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.29598
_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 0.50000 0.50000 0.25000 1.00000
  Dy2 Dy 0.50000 0.50000 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.25000 1.00000
  Tl2 Tl 0.00000 0.00000 0.75000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
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