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PdNF

Alexandria ALEX

Alex-ID: agm005608549 · Space group: P-1 (#2)

Basic Information

Formula
PdNF
Alex-ID
agm005608549
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.43
ų
Cell a
3.2457
Å
Cell b
5.1852
Å
Cell c
5.6567
Å
α angle
85.20
°
β angle
76.87
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdNF
Pd
2.00 · 33.3%
N
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7772
eV/atom
Corrected total energy
-33.7946
eV
Raw total energy
-33.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1122
eV
DOS at Fermi level
1.9145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8144_spg12

Decomposition

Pd(NF)2 Pd

Computed at

2023-06-18 01:21:37.823278

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: agm005608549).

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 agm005608549
data_agm005608549
_cell_length_a     3.24573
_cell_length_b     5.18518
_cell_length_c     5.65674
_cell_angle_alpha  85.20367
_cell_angle_beta   76.87231
_cell_angle_gamma  77.41553
_cell_volume       90.42760
_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
  Pd1 Pd 0.21882 0.79425 0.09893 1.00000
  Pd2 Pd 0.78118 0.20575 0.90107 1.00000
  N1 N 0.04348 0.95842 0.40638 1.00000
  N2 N 0.95652 0.04158 0.59362 1.00000
  F1 F 0.58521 0.39902 0.21327 1.00000
  F2 F 0.41479 0.60098 0.78673 1.00000
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