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Fe2PdI8

Alexandria ALEX

Alex-ID: agm045608462 · Space group: C2/m (#12)

Basic Information

Formula
Fe2PdI8
Alex-ID
agm045608462
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.83
ų
Cell a
7.4292
Å
Cell b
8.3674
Å
Cell c
8.3554
Å
α angle
80.48
°
β angle
94.24
°
γ angle
94.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2PdI8
Fe
2.00 · 18.2%
Pd
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.1644
eV/atom
Corrected total energy
-36.3277
eV
Raw total energy
-36.3277
eV

Electronic Structure

Indirect band gap
0.4996
eV
Direct band gap
0.5969
eV
DOS at Fermi level
-0.5159
Total magnetisation
9.9509
μB

Additional Information

Prototype ID

AB2C8_12_spg12

Decomposition

Fe2PdI8

Computed at

2025-03-01 02:18:41

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: agm045608462).

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 agm045608462
data_agm045608462
_cell_length_a     7.42924
_cell_length_b     8.36740
_cell_length_c     8.35536
_cell_angle_alpha  80.47541
_cell_angle_beta   94.24289
_cell_angle_gamma  94.23759
_cell_volume       509.82947
_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 0.33537 0.22097 0.22038 1.00000
  Fe2 Fe 0.66463 0.77903 0.77962 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.81387 0.71616 0.07472 1.00000
  I2 I 0.81440 0.07334 0.71520 1.00000
  I3 I 0.18613 0.28384 0.92528 1.00000
  I4 I 0.76366 0.59698 0.59883 1.00000
  I5 I 0.18560 0.92666 0.28480 1.00000
  I6 I 0.67343 0.22155 0.22074 1.00000
  I7 I 0.32657 0.77845 0.77926 1.00000
  I8 I 0.23634 0.40302 0.40117 1.00000
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