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Fe(PdI3)2

Alexandria ALEX

Alex-ID: agm005759520 · Space group: C2/c (#15)

Basic Information

Formula
Fe(PdI3)2
Alex-ID
agm005759520
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
807.47
ų
Cell a
10.8690
Å
Cell b
10.1428
Å
Cell c
10.1427
Å
α angle
80.77
°
β angle
58.72
°
γ angle
58.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(PdI3)2
Fe
2.00 · 11.1%
Pd
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-58.6644
eV
Raw total energy
-58.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
7.5202
Total magnetisation
8.0870
μB

Additional Information

Prototype ID

AB2C6_866_spg15

Decomposition

PdI2 FeI2

Computed at

2023-07-07 04:13:20.813030

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: agm005759520).

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 agm005759520
data_agm005759520
_cell_length_a     10.86897
_cell_length_b     10.14275
_cell_length_c     10.14275
_cell_angle_alpha  80.77034
_cell_angle_beta   58.71714
_cell_angle_gamma  58.71713
_cell_volume       807.47096
_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
  Fe1 Fe 0.25000 0.85962 0.14038 1.00000
  Fe2 Fe 0.75000 0.14038 0.85962 1.00000
  Pd1 Pd 0.49970 0.41370 0.33029 1.00000
  Pd2 Pd 0.00030 0.66971 0.58630 1.00000
  Pd3 Pd 0.50030 0.58630 0.66971 1.00000
  Pd4 Pd 0.99970 0.33029 0.41370 1.00000
  I1 I 0.72801 0.38929 0.40026 1.00000
  I2 I 0.77199 0.59974 0.61071 1.00000
  I3 I 0.27199 0.61071 0.59974 1.00000
  I4 I 0.22801 0.40026 0.38929 1.00000
  I5 I 0.01603 0.12677 0.63860 1.00000
  I6 I 0.48397 0.36140 0.87323 1.00000
  I7 I 0.98397 0.87323 0.36140 1.00000
  I8 I 0.51603 0.63860 0.12677 1.00000
  I9 I 0.73483 0.15308 0.12166 1.00000
  I10 I 0.76517 0.87834 0.84692 1.00000
  I11 I 0.26517 0.84692 0.87834 1.00000
  I12 I 0.23483 0.12166 0.15308 1.00000
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