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NiPd2F8

Alexandria ALEX

Alex-ID: agm005996872 · Space group: C2/m (#12)

Basic Information

Formula
NiPd2F8
Alex-ID
agm005996872
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.22
ų
Cell a
4.5608
Å
Cell b
6.6938
Å
Cell c
5.7114
Å
α angle
125.89
°
β angle
88.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd2F8
Ni
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-1.6584
eV/atom
Corrected total energy
-45.7767
eV
Raw total energy
-43.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
2.9314
Total magnetisation
1.4995
μB

Additional Information

Prototype ID

AB2C8_1485_spg12

Decomposition

PdF3 NiF2

Computed at

2023-10-16 15:45:54.381834

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: agm005996872).

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 agm005996872
data_agm005996872
_cell_length_a     4.56083
_cell_length_b     6.69378
_cell_length_c     5.71135
_cell_angle_alpha  125.89139
_cell_angle_beta   88.96241
_cell_angle_gamma  90.00927
_cell_volume       141.22180
_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
  Ni1 Ni 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.24286 0.37827 0.75654 1.00000
  Pd2 Pd 0.75714 0.62173 0.24344 1.00000
  F1 F 0.25405 0.59739 0.19457 1.00000
  F2 F 0.74595 0.40261 0.80540 1.00000
  F3 F 0.76299 0.91058 0.23261 1.00000
  F4 F 0.26618 0.16685 0.33379 1.00000
  F5 F 0.23698 0.67793 0.76733 1.00000
  F6 F 0.23700 0.08943 0.76738 1.00000
  F7 F 0.73382 0.83315 0.66619 1.00000
  F8 F 0.76302 0.32207 0.23267 1.00000
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