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H12PdI6

Alexandria ALEX

Alex-ID: agm006113687 · Space group: R-3 (#148)

Basic Information

Formula
H12PdI6
Alex-ID
agm006113687
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
450.43
ų
Cell a
8.0149
Å
Cell b
8.0149
Å
Cell c
8.0149
Å
α angle
104.97
°
β angle
104.97
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12PdI6
H
12.00 · 63.2%
Pd
1.00 · 5.3%
I
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3399
eV/atom
Formation energy
0.2300
eV/atom
Corrected total energy
-49.0005
eV
Raw total energy
-49.0005
eV

Electronic Structure

Indirect band gap
0.4687
eV
Direct band gap
0.5885
eV
DOS at Fermi level
-0.0552
Total magnetisation
2.0046
μB

Additional Information

Prototype ID

AB6C12_135_spg148

Decomposition

PdI2 I H6I

Computed at

2023-07-13 09:28:39.666901

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: agm006113687).

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 agm006113687
data_agm006113687
_cell_length_a     8.01491
_cell_length_b     8.01491
_cell_length_c     8.01491
_cell_angle_alpha  104.96998
_cell_angle_beta   104.96998
_cell_angle_gamma  104.96998
_cell_volume       450.42881
_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
  H1 H 0.31584 0.52103 0.75533 1.00000
  H2 H 0.75533 0.31584 0.52103 1.00000
  H3 H 0.52103 0.75533 0.31584 1.00000
  H4 H 0.68416 0.47897 0.24467 1.00000
  H5 H 0.24467 0.68416 0.47897 1.00000
  H6 H 0.47897 0.24467 0.68416 1.00000
  H7 H 0.90573 0.92803 0.77412 1.00000
  H8 H 0.07197 0.22588 0.09427 1.00000
  H9 H 0.22588 0.09427 0.07197 1.00000
  H10 H 0.09427 0.07197 0.22588 1.00000
  H11 H 0.92803 0.77412 0.90573 1.00000
  H12 H 0.77412 0.90573 0.92803 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25614 0.19332 0.66561 1.00000
  I2 I 0.33439 0.74386 0.80668 1.00000
  I3 I 0.80668 0.33439 0.74386 1.00000
  I4 I 0.74386 0.80668 0.33439 1.00000
  I5 I 0.66561 0.25614 0.19332 1.00000
  I6 I 0.19332 0.66561 0.25614 1.00000
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