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P6PdI12

Alexandria ALEX

Alex-ID: agm006111731 · Space group: R-3 (#148)

Basic Information

Formula
P6PdI12
Alex-ID
agm006111731
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,074.59
ų
Cell a
14.7328
Å
Cell b
14.7328
Å
Cell c
14.7328
Å
α angle
37.73
°
β angle
37.73
°
γ angle
37.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P6PdI12
P
6.00 · 31.6%
Pd
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
0.1033
eV/atom
Corrected total energy
-54.2913
eV
Raw total energy
-54.2913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7363
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C12_276_spg148

Decomposition

PI3 P2Pd

Computed at

2023-09-04 03:16:11.911060

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: agm006111731).

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 agm006111731
data_agm006111731
_cell_length_a     14.73281
_cell_length_b     14.73281
_cell_length_c     14.73281
_cell_angle_alpha  37.73384
_cell_angle_beta   37.73384
_cell_angle_gamma  37.73384
_cell_volume       1074.59418
_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
  P1 P 0.09387 0.30660 0.35312 1.00000
  P2 P 0.69340 0.64688 0.90613 1.00000
  P3 P 0.64688 0.90613 0.69340 1.00000
  P4 P 0.90613 0.69340 0.64688 1.00000
  P5 P 0.30660 0.35312 0.09387 1.00000
  P6 P 0.35312 0.09387 0.30660 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.61968 0.07957 0.71041 1.00000
  I2 I 0.07957 0.71041 0.61968 1.00000
  I3 I 0.71041 0.61968 0.07957 1.00000
  I4 I 0.38032 0.92043 0.28959 1.00000
  I5 I 0.92043 0.28959 0.38032 1.00000
  I6 I 0.28959 0.38032 0.92043 1.00000
  I7 I 0.10942 0.08224 0.69573 1.00000
  I8 I 0.30427 0.89058 0.91776 1.00000
  I9 I 0.91776 0.30427 0.89058 1.00000
  I10 I 0.89058 0.91776 0.30427 1.00000
  I11 I 0.69573 0.10942 0.08224 1.00000
  I12 I 0.08224 0.69573 0.10942 1.00000
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