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V3(NiPt)2

Alexandria ALEX

Alex-ID: agm003304566 · Space group: C2/m (#12)

Basic Information

Formula
V3(NiPt)2
Alex-ID
agm003304566
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.13
ų
Cell a
3.5091
Å
Cell b
6.1184
Å
Cell c
4.7241
Å
α angle
97.90
°
β angle
111.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(NiPt)2
V
3.00 · 42.9%
Ni
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-53.3139
eV
Raw total energy
-53.3139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

VNi3 V3Pt VPt

Computed at

2022-02-04 00:40:47.026652

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: agm003304566).

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 agm003304566
data_agm003304566
_cell_length_a     3.50914
_cell_length_b     6.11842
_cell_length_c     4.72408
_cell_angle_alpha  97.90240
_cell_angle_beta   111.80262
_cell_angle_gamma  90.00000
_cell_volume       93.13445
_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 0.29035 0.83959 0.58070 1.00000
  V3 V 0.70965 0.16041 0.41930 1.00000
  Ni1 Ni 0.15138 0.42334 0.30277 1.00000
  Ni2 Ni 0.84862 0.57666 0.69723 1.00000
  Pt1 Pt 0.42745 0.28144 0.85490 1.00000
  Pt2 Pt 0.57255 0.71856 0.14510 1.00000
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