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PrDy3In2

Alexandria ALEX

Alex-ID: agm036740872 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PrDy3In2
Alex-ID
agm036740872
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.66
ų
Cell a
5.4506
Å
Cell b
5.4506
Å
Cell c
6.7888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3In2
Pr
1.00 · 16.7%
Dy
3.00 · 50.0%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-26.1269
eV
Raw total energy
-26.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5857
Total magnetisation
0.3511
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Dy2In Pr4DyIn3 Pr3In

Computed at

2025-02-02 06:04:25

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: agm036740872).

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 agm036740872
data_agm036740872
_cell_length_a     5.45057
_cell_length_b     5.45057
_cell_length_c     6.78877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.66484
_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 0.33333 0.66667 0.25810 1.00000
  Dy2 Dy 0.66667 0.33333 0.74190 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.25335 1.00000
  In2 In 0.33333 0.66667 0.74665 1.00000
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