Navigation

HEAS Data Platform · Materials Science Database

V2Ni4Pt3

Alexandria ALEX

Alex-ID: agm005653610 · Space group: C2/m (#12)

Basic Information

Formula
V2Ni4Pt3
Alex-ID
agm005653610
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.66
ų
Cell a
3.6990
Å
Cell b
4.5673
Å
Cell c
7.9355
Å
α angle
73.92
°
β angle
76.52
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ni4Pt3
V
2.00 · 22.2%
Ni
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-62.6313
eV
Raw total energy
-62.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
8.7686
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

VNi3Pt2 VNi2Pt VNiPt2

Computed at

2023-06-29 05:35:06.631190

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: agm005653610).

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 agm005653610
data_agm005653610
_cell_length_a     3.69896
_cell_length_b     4.56734
_cell_length_c     7.93549
_cell_angle_alpha  73.91725
_cell_angle_beta   76.52245
_cell_angle_gamma  66.11289
_cell_volume       116.66425
_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 0.33076 0.11588 0.22260 1.00000
  V2 V 0.66924 0.88412 0.77740 1.00000
  Ni1 Ni 0.66823 0.55980 0.10374 1.00000
  Ni2 Ni 0.99488 0.32907 0.68117 1.00000
  Ni3 Ni 0.00512 0.67093 0.31883 1.00000
  Ni4 Ni 0.33177 0.44020 0.89626 1.00000
  Pt1 Pt 0.33105 0.77123 0.56666 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66895 0.22877 0.43334 1.00000
Get direct link