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Pr3DyTl4

Alexandria ALEX

Alex-ID: agm003550737 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr3DyTl4
Alex-ID
agm003550737
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.39
ų
Cell a
3.7668
Å
Cell b
7.3895
Å
Cell c
10.1674
Å
α angle
111.31
°
β angle
100.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyTl4
Pr
3.00 · 37.5%
Dy
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.2424
eV/atom
Corrected total energy
-30.3597
eV
Raw total energy
-30.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.9766
Total magnetisation
0.2371
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Pr3DyTl4

Computed at

2022-03-22 23:09:19.941958

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: agm003550737).

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 agm003550737
data_agm003550737
_cell_length_a     3.76676
_cell_length_b     7.38947
_cell_length_c     10.16739
_cell_angle_alpha  111.30913
_cell_angle_beta   100.67498
_cell_angle_gamma  90.00000
_cell_volume       258.39067
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.21588 0.21613 0.43176 1.00000
  Pr3 Pr 0.78412 0.78387 0.56824 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37450 0.58861 0.74899 1.00000
  Tl2 Tl 0.62550 0.41139 0.25101 1.00000
  Tl3 Tl 0.62561 0.84004 0.25121 1.00000
  Tl4 Tl 0.37439 0.15996 0.74879 1.00000
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