Navigation

HEAS Data Platform · Materials Science Database

V(NiPd)3

Alexandria ALEX

Alex-ID: agm005991904 · Space group: C2/m (#12)

Basic Information

Formula
V(NiPd)3
Alex-ID
agm005991904
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.14
ų
Cell a
5.6884
Å
Cell b
5.6881
Å
Cell c
5.9907
Å
α angle
90.76
°
β angle
90.76
°
γ angle
85.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiPd)3
V
2.00 · 14.3%
Ni
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-83.7831
eV
Raw total energy
-83.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.4215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

V(NiPd3)2 VNi8 VNi3

Computed at

2023-08-06 22:10:44.917196

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: agm005991904).

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 agm005991904
data_agm005991904
_cell_length_a     5.68843
_cell_length_b     5.68809
_cell_length_c     5.99075
_cell_angle_alpha  90.76058
_cell_angle_beta   90.76195
_cell_angle_gamma  85.23692
_cell_volume       193.13744
_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 0.24148 0.24144 0.95850 1.00000
  V2 V 0.75852 0.75856 0.04150 1.00000
  Ni1 Ni 0.98028 0.98029 0.78423 1.00000
  Ni2 Ni 0.46508 0.03096 0.22980 1.00000
  Ni3 Ni 0.03097 0.46508 0.22978 1.00000
  Ni4 Ni 0.53492 0.96904 0.77020 1.00000
  Ni5 Ni 0.96903 0.53492 0.77022 1.00000
  Ni6 Ni 0.01972 0.01971 0.21577 1.00000
  Pd1 Pd 0.24751 0.24750 0.54279 1.00000
  Pd2 Pd 0.26608 0.73391 0.50001 1.00000
  Pd3 Pd 0.73392 0.26609 0.49999 1.00000
  Pd4 Pd 0.31182 0.68816 0.00000 1.00000
  Pd5 Pd 0.68818 0.31184 1.00000 1.00000
  Pd6 Pd 0.75249 0.75250 0.45721 1.00000
Get direct link