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V(PdI3)2

Alexandria ALEX

Alex-ID: agm005759509 · Space group: P2_1/c (#14)

Basic Information

Formula
V(PdI3)2
Alex-ID
agm005759509
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
593.50
ų
Cell a
6.9918
Å
Cell b
7.3472
Å
Cell c
11.6420
Å
α angle
90.00
°
β angle
97.07
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-61.4445
eV
Raw total energy
-61.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
18.2641
Total magnetisation
3.2388
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

VI3 VPd8 PdI2

Computed at

2023-07-10 14:22:22.792675

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: agm005759509).

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 agm005759509
data_agm005759509
_cell_length_a     6.99180
_cell_length_b     7.34721
_cell_length_c     11.64202
_cell_angle_alpha  90.00000
_cell_angle_beta   97.07460
_cell_angle_gamma  90.00000
_cell_volume       593.50062
_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
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.98418 0.62483 0.84386 1.00000
  Pd2 Pd 0.51582 0.12483 0.65614 1.00000
  Pd3 Pd 0.48418 0.87517 0.34386 1.00000
  Pd4 Pd 0.01582 0.37517 0.15614 1.00000
  I1 I 0.14758 0.07005 0.28320 1.00000
  I2 I 0.17999 0.30518 0.59572 1.00000
  I3 I 0.16930 0.31649 0.93468 1.00000
  I4 I 0.33070 0.81649 0.56532 1.00000
  I5 I 0.32001 0.80518 0.90428 1.00000
  I6 I 0.35242 0.57005 0.21680 1.00000
  I7 I 0.85242 0.92995 0.71680 1.00000
  I8 I 0.82001 0.69482 0.40428 1.00000
  I9 I 0.83070 0.68351 0.06532 1.00000
  I10 I 0.66930 0.18351 0.43468 1.00000
  I11 I 0.67999 0.19482 0.09572 1.00000
  I12 I 0.64758 0.42995 0.78320 1.00000
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