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Dy2TlZn5

Alexandria ALEX

Alex-ID: agm005993513 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2TlZn5
Alex-ID
agm005993513
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.42
ų
Cell a
4.3363
Å
Cell b
8.4413
Å
Cell c
9.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TlZn5
Dy
4.00 · 25.0%
Tl
2.00 · 12.5%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.2898
eV/atom
Corrected total energy
-40.5661
eV
Raw total energy
-40.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.5114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

DyTl3 DyZn3

Computed at

2023-09-06 06:09:59

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: agm005993513).

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 agm005993513
data_agm005993513
_cell_length_a     4.33630
_cell_length_b     8.44132
_cell_length_c     9.08569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.88321
_cell_volume       321.41633
_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 0.79781 0.59562 0.75000 1.00000
  Dy2 Dy 0.20219 0.40438 0.25000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44891 0.89782 0.75000 1.00000
  Tl2 Tl 0.55109 0.10218 0.25000 1.00000
  Zn1 Zn 0.18781 0.37562 0.89084 1.00000
  Zn2 Zn 0.81219 0.62438 0.10916 1.00000
  Zn3 Zn 0.18781 0.37562 0.60916 1.00000
  Zn4 Zn 0.81219 0.62438 0.39084 1.00000
  Zn5 Zn 0.34464 0.68928 0.98171 1.00000
  Zn6 Zn 0.65536 0.31072 0.01829 1.00000
  Zn7 Zn 0.34464 0.68928 0.51829 1.00000
  Zn8 Zn 0.65536 0.31072 0.48171 1.00000
  Zn9 Zn 0.61122 0.22245 0.75000 1.00000
  Zn10 Zn 0.38878 0.77755 0.25000 1.00000
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