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Pr2Dy2N3

Alexandria ALEX

Alex-ID: agm008808239 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy2N3
Alex-ID
agm008808239
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.21
ų
Cell a
6.1857
Å
Cell b
6.1857
Å
Cell c
6.3576
Å
α angle
81.57
°
β angle
81.57
°
γ angle
33.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2N3
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-1.4047
eV/atom
Corrected total energy
-52.4656
eV
Raw total energy
-52.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.2151
Total magnetisation
0.2994
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Pr6N5 Pr DyN

Computed at

2024-03-17 18:06:05.803679

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: agm008808239).

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 agm008808239
data_agm008808239
_cell_length_a     6.18567
_cell_length_b     6.18567
_cell_length_c     6.35763
_cell_angle_alpha  81.56527
_cell_angle_beta   81.56527
_cell_angle_gamma  33.36556
_cell_volume       132.20927
_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 0.13139 0.13139 0.63496 1.00000
  Pr2 Pr 0.86861 0.86861 0.36504 1.00000
  Dy1 Dy 0.37186 0.37186 0.89713 1.00000
  Dy2 Dy 0.62814 0.62814 0.10287 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.25163 0.25163 0.23073 1.00000
  N3 N 0.74837 0.74837 0.76927 1.00000
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