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PrDy5Tl4

Alexandria ALEX

Alex-ID: agm003648552 · Space group: P4/mmm (#123)

Basic Information

Formula
PrDy5Tl4
Alex-ID
agm003648552
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.45
ų
Cell a
3.6078
Å
Cell b
3.6078
Å
Cell c
22.0068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy5Tl4
Pr
1.00 · 10.0%
Dy
5.00 · 50.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-39.9878
eV
Raw total energy
-39.9878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.3200
Total magnetisation
-0.1500
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Dy9Tl4 Pr2Dy3Tl4 Dy5Tl3

Computed at

2022-04-07 21:08:09.668869

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: agm003648552).

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 agm003648552
data_agm003648552
_cell_length_a     3.60783
_cell_length_b     3.60783
_cell_length_c     22.00684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.45045
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.11793 1.00000
  Dy2 Dy 0.50000 0.50000 0.30842 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.69158 1.00000
  Dy5 Dy 0.50000 0.50000 0.88207 1.00000
  Tl1 Tl 0.00000 0.00000 0.21261 1.00000
  Tl2 Tl 0.00000 0.00000 0.40445 1.00000
  Tl3 Tl 0.00000 0.00000 0.59555 1.00000
  Tl4 Tl 0.00000 0.00000 0.78739 1.00000
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