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VNi5Pd4

Alexandria ALEX

Alex-ID: agm006079005 · Space group: C2/m (#12)

Basic Information

Formula
VNi5Pd4
Alex-ID
agm006079005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.02
ų
Cell a
2.6218
Å
Cell b
8.6387
Å
Cell c
6.4909
Å
α angle
112.02
°
β angle
101.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi5Pd4
V
1.00 · 10.0%
Ni
5.00 · 50.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-58.0628
eV
Raw total energy
-58.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.1485
Total magnetisation
2.9139
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

V(NiPd3)2 VNi8 Ni

Computed at

2023-10-19 17:44:35

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: agm006079005).

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 agm006079005
data_agm006079005
_cell_length_a     2.62178
_cell_length_b     8.63872
_cell_length_c     6.49092
_cell_angle_alpha  112.01764
_cell_angle_beta   101.65144
_cell_angle_gamma  90.00000
_cell_volume       133.01679
_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
  Ni1 Ni 0.82081 0.40978 0.64163 1.00000
  Ni2 Ni 0.79075 0.86974 0.58149 1.00000
  Ni3 Ni 0.20925 0.13026 0.41851 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.17919 0.59022 0.35837 1.00000
  Pd1 Pd 0.38716 0.69188 0.77433 1.00000
  Pd2 Pd 0.09603 0.81363 0.19205 1.00000
  Pd3 Pd 0.61284 0.30812 0.22567 1.00000
  Pd4 Pd 0.90397 0.18637 0.80795 1.00000
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