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Pr5DyTl5

Alexandria ALEX

Alex-ID: agm003673989 · Space group: Immm (#71)

Basic Information

Formula
Pr5DyTl5
Alex-ID
agm003673989
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.42
ų
Cell a
5.8693
Å
Cell b
9.6129
Å
Cell c
7.2382
Å
α angle
112.39
°
β angle
90.00
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5DyTl5
Pr
5.00 · 45.5%
Dy
1.00 · 9.1%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-42.2219
eV
Raw total energy
-42.2219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
13.1991
Total magnetisation
0.5232
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr2Dy3Tl4 Pr5Tl3 PrTl

Computed at

2022-04-09 16:45:16.367349

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: agm003673989).

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 agm003673989
data_agm003673989
_cell_length_a     5.86926
_cell_length_b     9.61286
_cell_length_c     7.23822
_cell_angle_alpha  112.38925
_cell_angle_beta   90.00000
_cell_angle_gamma  107.77511
_cell_volume       356.42278
_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
  Pr1 Pr 0.68998 0.37997 0.18773 1.00000
  Pr2 Pr 0.63862 0.27724 0.63540 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.36138 0.72276 0.36460 1.00000
  Pr5 Pr 0.31002 0.62003 0.81227 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83919 0.67839 0.06388 1.00000
  Tl2 Tl 0.83907 0.67813 0.61440 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.16093 0.32187 0.38560 1.00000
  Tl5 Tl 0.16081 0.32161 0.93612 1.00000
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