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Dy3ZrTl2

Alexandria ALEX

Alex-ID: agm017291310 · Space group: Imma (#74)

Basic Information

Formula
Dy3ZrTl2
Alex-ID
agm017291310
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.25
ų
Cell a
9.3309
Å
Cell b
9.3309
Å
Cell c
9.3309
Å
α angle
148.11
°
β angle
129.26
°
γ angle
61.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZrTl2
Dy
6.00 · 50.0%
Zr
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2103
eV/atom
Corrected total energy
-56.7069
eV
Raw total energy
-56.7069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
9.6704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

Dy5Tl4 Dy5Tl3 Zr

Computed at

2025-04-14 15:36:15

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: agm017291310).

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 agm017291310
data_agm017291310
_cell_length_a     9.33090
_cell_length_b     9.33090
_cell_length_c     9.33090
_cell_angle_alpha  148.11077
_cell_angle_beta   129.25783
_cell_angle_gamma  61.19161
_cell_volume       329.24823
_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 0.32889 0.83551 0.49338 1.00000
  Dy2 Dy 0.15787 0.16449 0.99338 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.67111 0.16449 0.50662 1.00000
  Dy5 Dy 0.50000 0.50000 0.00000 1.00000
  Dy6 Dy 0.84213 0.83551 0.00662 1.00000
  Zr1 Zr 0.43714 0.68714 0.75000 1.00000
  Zr2 Zr 0.56286 0.31286 0.25000 1.00000
  Tl1 Tl 0.08185 0.33185 0.75000 1.00000
  Tl2 Tl 0.73714 0.98714 0.75000 1.00000
  Tl3 Tl 0.91815 0.66815 0.25000 1.00000
  Tl4 Tl 0.26286 0.01286 0.25000 1.00000
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