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Pr4DyIn3

Alexandria ALEX

Alex-ID: agm003552166 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr4DyIn3
Alex-ID
agm003552166
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.63
ų
Cell a
3.9119
Å
Cell b
5.3370
Å
Cell c
14.4061
Å
α angle
56.22
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyIn3
Pr
4.00 · 50.0%
Dy
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.2433
eV/atom
Corrected total energy
-33.9949
eV
Raw total energy
-33.9949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
9.2486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_343_spg71

Decomposition

Pr4DyIn3

Computed at

2022-03-22 16:08:09.265465

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: agm003552166).

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 agm003552166
data_agm003552166
_cell_length_a     3.91193
_cell_length_b     5.33696
_cell_length_c     14.40611
_cell_angle_alpha  56.21836
_cell_angle_beta   97.80334
_cell_angle_gamma  90.00000
_cell_volume       246.62942
_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 0.12568 0.62323 0.25136 1.00000
  Pr2 Pr 0.87432 0.37677 0.74864 1.00000
  Pr3 Pr 0.22758 0.81721 0.45516 1.00000
  Pr4 Pr 0.77242 0.18279 0.54484 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.60261 0.19228 0.20521 1.00000
  In3 In 0.39739 0.80772 0.79479 1.00000
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