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Pr3DyTl3

Alexandria ALEX

Alex-ID: agm003545557 · Space group: C2/m (#12)

Basic Information

Formula
Pr3DyTl3
Alex-ID
agm003545557
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.64
ų
Cell a
6.9163
Å
Cell b
6.9163
Å
Cell c
9.7788
Å
α angle
91.01
°
β angle
91.01
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyTl3
Pr
6.00 · 42.9%
Dy
2.00 · 14.3%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-55.0281
eV
Raw total energy
-55.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
16.1150
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Pr2Dy3Tl4 Pr5Tl3 PrTl

Computed at

2022-04-04 04:04:41.531944

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: agm003545557).

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 agm003545557
data_agm003545557
_cell_length_a     6.91625
_cell_length_b     6.91625
_cell_length_c     9.77877
_cell_angle_alpha  91.00613
_cell_angle_beta   91.00613
_cell_angle_gamma  104.51750
_cell_volume       452.64168
_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 0.59039 0.59039 0.31675 1.00000
  Pr2 Pr 0.17982 0.82018 0.50000 1.00000
  Pr3 Pr 0.82018 0.17982 0.50000 1.00000
  Pr4 Pr 0.24191 0.75809 0.00000 1.00000
  Pr5 Pr 0.75809 0.24191 0.00000 1.00000
  Pr6 Pr 0.40961 0.40961 0.68325 1.00000
  Dy1 Dy 0.72391 0.72391 0.95539 1.00000
  Dy2 Dy 0.27609 0.27609 0.04461 1.00000
  Tl1 Tl 0.96721 0.96721 0.22941 1.00000
  Tl2 Tl 0.94638 0.52189 0.73660 1.00000
  Tl3 Tl 0.52189 0.94638 0.73660 1.00000
  Tl4 Tl 0.05362 0.47811 0.26340 1.00000
  Tl5 Tl 0.47811 0.05362 0.26340 1.00000
  Tl6 Tl 0.03279 0.03279 0.77059 1.00000
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