Navigation

HEAS Data Platform · Materials Science Database

Dy3Tl2Ru

Alexandria ALEX

Alex-ID: agm005708526 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Tl2Ru
Alex-ID
agm005708526
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
297.37
ų
Cell a
5.1221
Å
Cell b
8.0205
Å
Cell c
7.6382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tl2Ru
Dy
6.00 · 50.0%
Tl
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3542
eV/atom
Corrected total energy
-59.8891
eV
Raw total energy
-59.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.1186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Dy2TlRu DyTl

Computed at

2023-08-24 16:30:15.658610

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: agm005708526).

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 agm005708526
data_agm005708526
_cell_length_a     5.12214
_cell_length_b     8.02052
_cell_length_c     7.63821
_cell_angle_alpha  89.99987
_cell_angle_beta   89.99960
_cell_angle_gamma  71.37850
_cell_volume       297.36670
_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 0.82379 0.35243 0.78131 1.00000
  Dy2 Dy 0.50000 0.00000 0.23141 1.00000
  Dy3 Dy 0.17621 0.64757 0.21869 1.00000
  Dy4 Dy 0.82378 0.35243 0.21869 1.00000
  Dy5 Dy 0.17622 0.64757 0.78131 1.00000
  Dy6 Dy 0.50000 0.00000 0.76859 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.33560 0.32880 0.50000 1.00000
  Tl4 Tl 0.66440 0.67120 0.50000 1.00000
  Ru1 Ru 0.33616 0.32768 0.00000 1.00000
  Ru2 Ru 0.66384 0.67232 0.00000 1.00000
Get direct link