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Dy5(Tl2Cu)2

Alexandria ALEX

Alex-ID: agm012104552 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Dy5(Tl2Cu)2
Alex-ID
agm012104552
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
544.36
ų
Cell a
3.7096
Å
Cell b
8.1111
Å
Cell c
18.0917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Tl2Cu)2
Dy
10.00 · 45.5%
Tl
8.00 · 36.4%
Cu
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-88.3670
eV
Raw total energy
-88.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6025
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B4C5_1261_spg55

Decomposition

DyTl Dy2TlCu2

Computed at

2025-03-02 09:34:19

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: agm012104552).

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 agm012104552
data_agm012104552
_cell_length_a     3.70958
_cell_length_b     8.11115
_cell_length_c     18.09170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.36062
_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 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.26296 0.21776 1.00000
  Dy4 Dy 0.50000 0.73704 0.78224 1.00000
  Dy5 Dy 0.50000 0.76296 0.28224 1.00000
  Dy6 Dy 0.50000 0.23704 0.71776 1.00000
  Dy7 Dy 0.50000 0.38591 0.41409 1.00000
  Dy8 Dy 0.50000 0.61409 0.58591 1.00000
  Dy9 Dy 0.50000 0.88591 0.08591 1.00000
  Dy10 Dy 0.50000 0.11409 0.91409 1.00000
  Tl1 Tl 0.00000 0.29261 0.56633 1.00000
  Tl2 Tl 0.00000 0.70739 0.43367 1.00000
  Tl3 Tl 0.00000 0.79261 0.93367 1.00000
  Tl4 Tl 0.00000 0.20739 0.06633 1.00000
  Tl5 Tl 0.00000 0.41462 0.84963 1.00000
  Tl6 Tl 0.00000 0.58538 0.15037 1.00000
  Tl7 Tl 0.00000 0.91462 0.65037 1.00000
  Tl8 Tl 0.00000 0.08538 0.34963 1.00000
  Cu1 Cu 0.00000 0.47655 0.30122 1.00000
  Cu2 Cu 0.00000 0.52345 0.69878 1.00000
  Cu3 Cu 0.00000 0.97655 0.19878 1.00000
  Cu4 Cu 0.00000 0.02345 0.80122 1.00000
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