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Dy7YTl2

Alexandria ALEX

Alex-ID: agm003512295 · Space group: Cmmm (#65)

Basic Information

Formula
Dy7YTl2
Alex-ID
agm003512295
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
380.28
ų
Cell a
5.3108
Å
Cell b
9.0563
Å
Cell c
9.0563
Å
α angle
119.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7YTl2
Dy
7.00 · 70.0%
Y
1.00 · 10.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5327
eV/atom
Formation energy
0.3622
eV/atom
Corrected total energy
-39.8000
eV
Raw total energy
-39.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
19.6488
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Dy2(YTl)3 Dy9Tl4 Dy

Computed at

2022-03-13 09:19:00.401399

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: agm003512295).

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 agm003512295
data_agm003512295
_cell_length_a     5.31085
_cell_length_b     9.05631
_cell_length_c     9.05632
_cell_angle_alpha  119.18623
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.27743
_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 0.00000 0.77429 0.22571 1.00000
  Dy2 Dy 0.00000 0.22571 0.77429 1.00000
  Dy3 Dy 0.50000 0.06139 0.30191 1.00000
  Dy4 Dy 0.50000 0.93861 0.69809 1.00000
  Dy5 Dy 0.50000 0.30191 0.06139 1.00000
  Dy6 Dy 0.50000 0.69809 0.93861 1.00000
  Dy7 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.69353 0.30647 1.00000
  Tl2 Tl 0.50000 0.30647 0.69353 1.00000
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