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V(NiPt3)2

Alexandria ALEX

Alex-ID: agm005671616 · Space group: C2/m (#12)

Basic Information

Formula
V(NiPt3)2
Alex-ID
agm005671616
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.49
ų
Cell a
3.8494
Å
Cell b
6.1544
Å
Cell c
6.0793
Å
α angle
107.60
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiPt3)2
V
1.00 · 11.1%
Ni
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.2434
eV/atom
Corrected total energy
-59.4052
eV
Raw total energy
-59.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.5603
Total magnetisation
0.6671
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

V(NiPt3)2

Computed at

2023-07-10 13:41:32.672179

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: agm005671616).

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 agm005671616
data_agm005671616
_cell_length_a     3.84940
_cell_length_b     6.15438
_cell_length_c     6.07934
_cell_angle_alpha  107.59885
_cell_angle_beta   108.45723
_cell_angle_gamma  90.00000
_cell_volume       129.48929
_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 0.50000 0.00000 1.00000
  Ni1 Ni 0.94682 0.16929 0.89364 1.00000
  Ni2 Ni 0.05318 0.83071 0.10636 1.00000
  Pt1 Pt 0.39408 0.82877 0.78816 1.00000
  Pt2 Pt 0.60592 0.17123 0.21184 1.00000
  Pt3 Pt 0.71673 0.83104 0.43346 1.00000
  Pt4 Pt 0.15378 0.50224 0.30757 1.00000
  Pt5 Pt 0.28327 0.16896 0.56654 1.00000
  Pt6 Pt 0.84622 0.49776 0.69243 1.00000
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