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Pr6DyTl4

Alexandria ALEX

Alex-ID: agm003662436 · Space group: I-42m (#121)

Basic Information

Formula
Pr6DyTl4
Alex-ID
agm003662436
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
378.00
ų
Cell a
9.7545
Å
Cell b
9.7545
Å
Cell c
9.7545
Å
α angle
57.65
°
β angle
140.14
°
γ angle
140.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6DyTl4
Pr
6.00 · 54.5%
Dy
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-44.6543
eV
Raw total energy
-44.6543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
10.8665
Total magnetisation
1.2616
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Pr2Dy3Tl4 PrDy5 Pr5Tl3

Computed at

2022-04-08 13:07:05.499858

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: agm003662436).

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 agm003662436
data_agm003662436
_cell_length_a     9.75445
_cell_length_b     9.75445
_cell_length_c     9.75445
_cell_angle_alpha  57.64642
_cell_angle_beta   140.13629
_cell_angle_gamma  140.13629
_cell_volume       377.99635
_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 1.00000 0.91530 0.44211 1.00000
  Pr2 Pr 1.00000 0.44211 0.91530 1.00000
  Pr3 Pr 0.52681 0.08470 0.08470 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.47319 0.55789 0.55789 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10764 0.62462 1.00000
  Tl2 Tl 0.48301 0.37538 0.37538 1.00000
  Tl3 Tl 0.00000 0.62462 0.10764 1.00000
  Tl4 Tl 0.51699 0.89236 0.89236 1.00000
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