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Pr3Dy2Tl

Alexandria ALEX

Alex-ID: agm003416628 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy2Tl
Alex-ID
agm003416628
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.68
ų
Cell a
3.5237
Å
Cell b
8.7420
Å
Cell c
13.7321
Å
α angle
77.34
°
β angle
82.63
°
γ angle
78.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Tl
Pr
6.00 · 50.0%
Dy
4.00 · 33.3%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-51.3801
eV
Raw total energy
-51.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
16.5413
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

PrDy5 Pr5Tl3 Pr

Computed at

2022-02-14 00:04:42.456849

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: agm003416628).

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 agm003416628
data_agm003416628
_cell_length_a     3.52370
_cell_length_b     8.74198
_cell_length_c     13.73207
_cell_angle_alpha  77.34164
_cell_angle_beta   82.62853
_cell_angle_gamma  78.37304
_cell_volume       402.68365
_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 0.03321 0.16343 0.77015 1.00000
  Pr2 Pr 0.96679 0.83657 0.22985 1.00000
  Pr3 Pr 0.60446 0.83775 0.95334 1.00000
  Pr4 Pr 0.39554 0.16225 0.04666 1.00000
  Pr5 Pr 0.74869 0.80258 0.70004 1.00000
  Pr6 Pr 0.25131 0.19742 0.29996 1.00000
  Dy1 Dy 0.81602 0.47239 0.89556 1.00000
  Dy2 Dy 0.18398 0.52761 0.10444 1.00000
  Dy3 Dy 0.65048 0.16989 0.52916 1.00000
  Dy4 Dy 0.34952 0.83011 0.47084 1.00000
  Tl1 Tl 0.43220 0.48737 0.64822 1.00000
  Tl2 Tl 0.56780 0.51263 0.35178 1.00000
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