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Dy2Y2Tl5

Alexandria ALEX

Alex-ID: agm011894992 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Dy2Y2Tl5
Alex-ID
agm011894992
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
265.92
ų
Cell a
3.6380
Å
Cell b
8.6006
Å
Cell c
8.7121
Å
α angle
102.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y2Tl5
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-35.0903
eV
Raw total energy
-35.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_281_spg12

Decomposition

Dy2YTl3 YTl DyTl3

Computed at

2024-07-14 09:00:43.681360

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: agm011894992).

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 agm011894992
data_agm011894992
_cell_length_a     3.63796
_cell_length_b     8.60061
_cell_length_c     8.71214
_cell_angle_alpha  102.70672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.91525
_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 0.50000 0.03208 0.31008 1.00000
  Dy2 Dy 0.50000 0.96792 0.68992 1.00000
  Y1 Y 0.00000 0.36256 0.21239 1.00000
  Y2 Y 0.00000 0.63744 0.78761 1.00000
  Tl1 Tl 0.50000 0.67276 0.11810 1.00000
  Tl2 Tl 0.50000 0.32724 0.88190 1.00000
  Tl3 Tl 0.00000 0.28501 0.55865 1.00000
  Tl4 Tl 0.00000 0.71499 0.44135 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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