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PrDy3In4

Alexandria ALEX

Alex-ID: agm034708678 · Space group: P4/mmm (#123)

Basic Information

Formula
PrDy3In4
Alex-ID
agm034708678
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.83
ų
Cell a
7.5793
Å
Cell b
7.5793
Å
Cell c
3.8093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3In4
Pr
1.00 · 12.5%
Dy
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4556
eV/atom
Corrected total energy
-33.3189
eV
Raw total energy
-33.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
4.8576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_331_spg123

Decomposition

PrDyIn2 DyIn

Computed at

2025-03-16 04:31:39

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: agm034708678).

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 agm034708678
data_agm034708678
_cell_length_a     7.57929
_cell_length_b     7.57929
_cell_length_c     3.80931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.82823
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  In1 In 0.74283 0.25717 0.50000 1.00000
  In2 In 0.25717 0.74283 0.50000 1.00000
  In3 In 0.25717 0.25717 0.50000 1.00000
  In4 In 0.74283 0.74283 0.50000 1.00000
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