V(PdCl3)3

Alexandria ALEX

Alex-ID: agm006010690 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

V(PdCl3)3

Alex-ID

agm006010690

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

758.95

Å³

Cell a

7.0659

Cell b

10.5886

Cell c

11.4474

α angle

76.12

β angle

72.02

γ angle

70.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V(PdCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0941

eV/atom

Formation energy

-1.0309

eV/atom

Corrected total energy

-98.7659

Raw total energy

-98.7659

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

12.3231

Total magnetisation

1.8290

μB

Additional Information

Prototype ID

AB3C9_222_spg9

Decomposition

VCl4 PdCl2 Pd

Computed at

2023-08-09 14:28:08.572661

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: agm006010690).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006010690
data_agm006010690
_cell_length_a     7.06588
_cell_length_b     10.58855
_cell_length_c     11.44736
_cell_angle_alpha  76.11574
_cell_angle_beta   72.02364
_cell_angle_gamma  70.50915
_cell_volume       758.95398
_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 0.06417 0.47805 0.95184 1.00000
  V2 V 0.50593 0.97805 0.45184 1.00000
  Pd1 Pd 0.01502 0.46750 0.59645 1.00000
  Pd2 Pd 0.92103 0.96750 0.09645 1.00000
  Pd3 Pd 0.03187 0.04360 0.78154 1.00000
  Pd4 Pd 0.14299 0.54360 0.28154 1.00000
  Pd5 Pd 0.63028 0.26306 0.82658 1.00000
  Pd6 Pd 0.28008 0.76306 0.32658 1.00000
  Cl1 Cl 0.54156 0.17995 0.36337 1.00000
  Cl2 Cl 0.91511 0.67995 0.86337 1.00000
  Cl3 Cl 0.38277 0.37844 0.99046 1.00000
  Cl4 Cl 0.24834 0.87844 0.49046 1.00000
  Cl5 Cl 0.32089 0.08561 0.63319 1.00000
  Cl6 Cl 0.96031 0.58561 0.13319 1.00000
  Cl7 Cl 0.38261 0.65121 0.15085 1.00000
  Cl8 Cl 0.81534 0.15121 0.65085 1.00000
  Cl9 Cl 0.64100 0.91023 0.25325 1.00000
  Cl10 Cl 0.19552 0.41023 0.75325 1.00000
  Cl11 Cl 0.75047 0.84222 0.53381 1.00000
  Cl12 Cl 0.87351 0.34222 0.03381 1.00000
  Cl13 Cl 0.31195 0.52258 0.44046 1.00000
  Cl14 Cl 0.72502 0.02258 0.94046 1.00000
  Cl15 Cl 0.68827 0.47317 0.72498 1.00000
  Cl16 Cl 0.11358 0.97317 0.22498 1.00000
  Cl17 Cl 0.21897 0.96189 0.93106 1.00000
  Cl18 Cl 0.88808 0.46189 0.43106 1.00000

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