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PrDy5N6

Alexandria ALEX

Alex-ID: agm006129784 · Space group: C2/m (#12)

Basic Information

Formula
PrDy5N6
Alex-ID
agm006129784
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.79
ų
Cell a
6.0805
Å
Cell b
6.0841
Å
Cell c
6.0845
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy5N6
Pr
1.00 · 8.3%
N
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.8009
eV/atom
Corrected total energy
-97.1282
eV
Raw total energy
-97.1282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2564
eV
DOS at Fermi level
0.3348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

DyN PrN

Computed at

2023-09-02 19:07:31.105256

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: agm006129784).

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 agm006129784
data_agm006129784
_cell_length_a     6.08048
_cell_length_b     6.08413
_cell_length_c     6.08447
_cell_angle_alpha  60.00188
_cell_angle_beta   80.40767
_cell_angle_gamma  70.53129
_cell_volume       183.79284
_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
  N1 N 0.74563 0.08474 0.34202 1.00000
  N2 N 0.25437 0.57324 0.34202 1.00000
  N3 N 0.25402 0.25750 1.00000 1.00000
  N4 N 0.74598 0.74250 0.00000 1.00000
  N5 N 0.74563 0.42676 0.65798 1.00000
  N6 N 0.25437 0.91526 0.65798 1.00000
  Dy1 Dy 0.50000 0.16808 0.66384 1.00000
  Dy2 Dy 1.00000 0.33356 0.33289 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.66644 0.66711 1.00000
  Dy5 Dy 0.50000 0.83192 0.33616 1.00000
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