Navigation

HEAS Data Platform · Materials Science Database

Pr4DyTl4

Alexandria ALEX

Alex-ID: agm003594271 · Space group: P4_2/n (#86)

Basic Information

Formula
Pr4DyTl4
Alex-ID
agm003594271
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
559.37
ų
Cell a
6.3344
Å
Cell b
9.3972
Å
Cell c
9.3972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyTl4
Pr
8.00 · 44.4%
Dy
2.00 · 11.1%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-70.0426
eV
Raw total energy
-70.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
14.9126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_205_spg86

Decomposition

Pr2Dy3Tl4 Pr5Tl3 PrTl

Computed at

2022-04-05 17:51:52.938735

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: agm003594271).

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 agm003594271
data_agm003594271
_cell_length_a     6.33437
_cell_length_b     9.39722
_cell_length_c     9.39722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.37404
_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 0.36727 0.42540 0.82947 1.00000
  Pr2 Pr 0.86727 0.67053 0.92540 1.00000
  Pr3 Pr 0.36727 0.57460 0.17053 1.00000
  Pr4 Pr 0.13273 0.07460 0.67053 1.00000
  Pr5 Pr 0.63273 0.82947 0.57460 1.00000
  Pr6 Pr 0.13273 0.92540 0.32947 1.00000
  Pr7 Pr 0.86727 0.32947 0.07460 1.00000
  Pr8 Pr 0.63273 0.17053 0.42540 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.62316 0.90046 0.20238 1.00000
  Tl2 Tl 0.62316 0.09954 0.79762 1.00000
  Tl3 Tl 0.12316 0.70238 0.59954 1.00000
  Tl4 Tl 0.87684 0.40046 0.70238 1.00000
  Tl5 Tl 0.87684 0.59954 0.29762 1.00000
  Tl6 Tl 0.37684 0.20238 0.09954 1.00000
  Tl7 Tl 0.37684 0.79762 0.90046 1.00000
  Tl8 Tl 0.12316 0.29762 0.40046 1.00000
Get direct link