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VNi5Pt

Alexandria ALEX

Alex-ID: agm005759256 · Space group: Imma (#74)

Basic Information

Formula
VNi5Pt
Alex-ID
agm005759256
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
176.56
ų
Cell a
6.1377
Å
Cell b
6.1377
Å
Cell c
6.1376
Å
α angle
110.64
°
β angle
103.90
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi5Pt
V
2.00 · 14.3%
Ni
10.00 · 71.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.0500
eV/atom
Corrected total energy
-88.9526
eV
Raw total energy
-88.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
17.0171
Total magnetisation
3.3913
μB

Additional Information

Prototype ID

ABC5_462_spg74

Decomposition

VNi2Pt Ni

Computed at

2023-07-15 08:40:43.761294

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: agm005759256).

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 agm005759256
data_agm005759256
_cell_length_a     6.13765
_cell_length_b     6.13765
_cell_length_c     6.13756
_cell_angle_alpha  110.63707
_cell_angle_beta   103.90265
_cell_angle_gamma  114.03464
_cell_volume       176.56447
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.23708 0.75692 0.98016 1.00000
  Ni2 Ni 0.50000 0.75275 0.75275 1.00000
  Ni3 Ni 0.22323 0.24308 0.48016 1.00000
  Ni4 Ni 0.72181 0.97181 0.25000 1.00000
  Ni5 Ni 1.00000 0.24724 0.74725 1.00000
  Ni6 Ni 0.00000 0.75276 0.25275 1.00000
  Ni7 Ni 0.27819 0.02819 0.75000 1.00000
  Ni8 Ni 0.77677 0.75692 0.51984 1.00000
  Ni9 Ni 0.50000 0.24725 0.24725 1.00000
  Ni10 Ni 0.76292 0.24308 0.01984 1.00000
  Pt1 Pt 0.28816 0.53816 0.25000 1.00000
  Pt2 Pt 0.71184 0.46184 0.75000 1.00000
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