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DyPu2Tl9

Alexandria ALEX

Alex-ID: agm047698695 · Space group: P4/mmm (#123)

Basic Information

Formula
DyPu2Tl9
Alex-ID
agm047698695
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
327.27
ų
Cell a
4.7762
Å
Cell b
4.7762
Å
Cell c
14.3463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Tl9
Dy
1.00 · 8.3%
Pu
2.00 · 16.7%
Tl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-55.7601
eV
Raw total energy
-55.7601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
29.7717
Total magnetisation
11.3926
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

PuTl3 DyTl3

Computed at

2024-12-31 02:42:43

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: agm047698695).

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 agm047698695
data_agm047698695
_cell_length_a     4.77617
_cell_length_b     4.77617
_cell_length_c     14.34632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.26596
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.33100 1.00000
  Pu2 Pu 0.50000 0.50000 0.66900 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.33466 1.00000
  Tl3 Tl 0.00000 0.00000 0.66534 1.00000
  Tl4 Tl 0.00000 0.50000 0.16545 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Tl6 Tl 0.00000 0.50000 0.83455 1.00000
  Tl7 Tl 0.50000 0.00000 0.16545 1.00000
  Tl8 Tl 0.50000 0.00000 0.50000 1.00000
  Tl9 Tl 0.50000 0.00000 0.83455 1.00000
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