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Dy2TlCd

Alexandria ALEX

Alex-ID: agm089799342 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2TlCd
Alex-ID
agm089799342
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
213.61
ų
Cell a
6.5234
Å
Cell b
6.5234
Å
Cell c
5.3575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TlCd
Dy
4.00 · 50.0%
Tl
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-27.6792
eV
Raw total energy
-27.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.6557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_352_spg11

Decomposition

Dy6TlCd5 Dy3Tl2Cd

Computed at

2025-03-14 11:20:35

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: agm089799342).

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 agm089799342
data_agm089799342
_cell_length_a     6.52336
_cell_length_b     6.52336
_cell_length_c     5.35746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.45258
_cell_volume       213.61085
_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 0.37392 0.12695 0.75000 1.00000
  Dy2 Dy 0.62608 0.87305 0.25000 1.00000
  Dy3 Dy 0.87305 0.62608 0.75000 1.00000
  Dy4 Dy 0.12695 0.37392 0.25000 1.00000
  Tl1 Tl 0.63178 0.36822 0.25000 1.00000
  Tl2 Tl 0.36822 0.63178 0.75000 1.00000
  Cd1 Cd 0.11996 0.88004 0.25000 1.00000
  Cd2 Cd 0.88004 0.11996 0.75000 1.00000
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