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Pr2PdN9

Alexandria ALEX

Alex-ID: agm101487337 · Space group: P1 (#1)

Basic Information

Formula
Pr2PdN9
Alex-ID
agm101487337
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.58
ų
Cell a
3.9364
Å
Cell b
7.1750
Å
Cell c
8.7892
Å
α angle
124.29
°
β angle
78.14
°
γ angle
91.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PdN9
Pr
2.00 · 16.7%
Pd
1.00 · 8.3%
N
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-91.1006
eV
Raw total energy
-91.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_988_spg1

Decomposition

PrN4 N2 Pd

Computed at

2025-05-23 20:48:34

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: agm101487337).

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 agm101487337
data_agm101487337
_cell_length_a     3.93638
_cell_length_b     7.17502
_cell_length_c     8.78917
_cell_angle_alpha  124.29279
_cell_angle_beta   78.13709
_cell_angle_gamma  91.72848
_cell_volume       199.57671
_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 0.62010 0.35838 0.59806 1.00000
  Pr2 Pr 0.88308 0.75531 0.43608 1.00000
  Pd1 Pd 0.97916 0.83792 0.83936 1.00000
  N1 N 0.30719 0.89626 0.66275 1.00000
  N2 N 0.27769 0.59579 0.10288 1.00000
  N3 N 0.16527 0.44340 0.45492 1.00000
  N4 N 0.40000 0.54259 0.95275 1.00000
  N5 N 0.80166 0.93153 0.09587 1.00000
  N6 N 0.32846 0.04045 0.61567 1.00000
  N7 N 0.42496 0.47045 0.36920 1.00000
  N8 N 0.06811 0.16014 0.62715 1.00000
  N9 N 0.74432 0.96780 0.24532 1.00000
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