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Ni2PdI6

Alexandria ALEX

Alex-ID: agm005677349 · Space group: C2/m (#12)

Basic Information

Formula
Ni2PdI6
Alex-ID
agm005677349
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.78
ų
Cell a
3.9883
Å
Cell b
8.3830
Å
Cell c
9.5019
Å
α angle
107.37
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2PdI6
Ni
2.00 · 22.2%
Pd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-26.7260
eV
Raw total energy
-26.7260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.3235
Total magnetisation
5.3201
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

PdI2 NiI2

Computed at

2023-07-08 22:42:55.420885

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: agm005677349).

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 agm005677349
data_agm005677349
_cell_length_a     3.98832
_cell_length_b     8.38304
_cell_length_c     9.50188
_cell_angle_alpha  107.37160
_cell_angle_beta   102.11473
_cell_angle_gamma  90.00000
_cell_volume       295.77632
_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 0.83195 0.66361 0.66390 1.00000
  Ni2 Ni 0.16805 0.33639 0.33610 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  I1 I 0.33941 0.89292 0.67883 1.00000
  I2 I 0.01311 0.24459 0.02622 1.00000
  I3 I 0.67758 0.56682 0.35515 1.00000
  I4 I 0.98689 0.75541 0.97378 1.00000
  I5 I 0.66059 0.10708 0.32117 1.00000
  I6 I 0.32242 0.43318 0.64485 1.00000
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