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HEAS Data Platform · Materials Science Database

V2Ni2Pd3

Alexandria ALEX

Alex-ID: agm005559752 · Space group: P2_1/c (#14)

Basic Information

Formula
V2Ni2Pd3
Alex-ID
agm005559752
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
191.45
ų
Cell a
4.7966
Å
Cell b
9.6088
Å
Cell c
4.8304
Å
α angle
90.00
°
β angle
120.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ni2Pd3
V
4.00 · 28.6%
Ni
4.00 · 28.6%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-91.6535
eV
Raw total energy
-91.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
14.1385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_449_spg14

Decomposition

VPd3 VNi3 VPd2

Computed at

2023-06-10 01:02:12.997749

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: agm005559752).

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 agm005559752
data_agm005559752
_cell_length_a     4.79664
_cell_length_b     9.60881
_cell_length_c     4.83036
_cell_angle_alpha  90.00000
_cell_angle_beta   120.68927
_cell_angle_gamma  90.00000
_cell_volume       191.45127
_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 0.29109 0.25215 0.20158 1.00000
  V2 V 0.79109 0.24785 0.70158 1.00000
  V3 V 0.20891 0.75215 0.29842 1.00000
  V4 V 0.70891 0.74785 0.79842 1.00000
  Ni1 Ni 0.71607 0.68570 0.29179 1.00000
  Ni2 Ni 0.78393 0.18570 0.20821 1.00000
  Ni3 Ni 0.21607 0.81430 0.79179 1.00000
  Ni4 Ni 0.28393 0.31430 0.70821 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66329 0.94469 0.34104 1.00000
  Pd4 Pd 0.83671 0.44469 0.15896 1.00000
  Pd5 Pd 0.16329 0.55531 0.84104 1.00000
  Pd6 Pd 0.33671 0.05531 0.65896 1.00000
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