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Dy2Tl2RuO6

Alexandria ALEX

Alex-ID: agm004580800 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tl2RuO6
Alex-ID
agm004580800
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.46
ų
Cell a
5.7889
Å
Cell b
5.7889
Å
Cell c
6.7738
Å
α angle
97.15
°
β angle
97.15
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tl2RuO6
Dy
2.00 · 18.2%
Tl
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-2.2967
eV/atom
Corrected total energy
-78.2289
eV
Raw total energy
-74.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.1050
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Dy5(RuO6)2 Tl2O Ru RuO2

Computed at

2022-06-24 19:12:31.565434

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: agm004580800).

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 agm004580800
data_agm004580800
_cell_length_a     5.78894
_cell_length_b     5.78894
_cell_length_c     6.77384
_cell_angle_alpha  97.14575
_cell_angle_beta   97.14575
_cell_angle_gamma  119.97505
_cell_volume       190.46208
_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 0.33494 0.66506 0.50000 1.00000
  Dy2 Dy 0.66506 0.33494 0.50000 1.00000
  Tl1 Tl 0.83809 0.16191 0.00000 1.00000
  Tl2 Tl 0.16191 0.83809 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74773 0.74773 0.67067 1.00000
  O2 O 0.04428 0.35315 0.66221 1.00000
  O3 O 0.25227 0.25227 0.32933 1.00000
  O4 O 0.35315 0.04428 0.66221 1.00000
  O5 O 0.95572 0.64685 0.33779 1.00000
  O6 O 0.64685 0.95572 0.33779 1.00000
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