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V(PdSe3)2

Alexandria ALEX

Alex-ID: agm005689823 · Space group: C2/m (#12)

Basic Information

Formula
V(PdSe3)2
Alex-ID
agm005689823
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.56
ų
Cell a
3.6745
Å
Cell b
8.3104
Å
Cell c
6.5768
Å
α angle
98.47
°
β angle
106.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PdSe3)2
V
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.3492
eV/atom
Corrected total energy
-43.5902
eV
Raw total energy
-43.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.7024
Total magnetisation
1.3921
μB

Additional Information

Prototype ID

AB2C6_2954_spg12

Decomposition

V2Se9 V(PdSe2)2 PdSe2

Computed at

2023-07-12 23:58:38.012201

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: agm005689823).

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 agm005689823
data_agm005689823
_cell_length_a     3.67452
_cell_length_b     8.31043
_cell_length_c     6.57683
_cell_angle_alpha  98.47000
_cell_angle_beta   106.22160
_cell_angle_gamma  90.00000
_cell_volume       190.55752
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.83323 0.67213 0.66645 1.00000
  Pd2 Pd 0.16677 0.32787 0.33355 1.00000
  Se1 Se 0.30555 0.87451 0.61109 1.00000
  Se2 Se 0.96915 0.19908 0.93830 1.00000
  Se3 Se 0.64151 0.52756 0.28301 1.00000
  Se4 Se 0.03085 0.80092 0.06170 1.00000
  Se5 Se 0.69445 0.12549 0.38891 1.00000
  Se6 Se 0.35849 0.47244 0.71699 1.00000
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