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V3Ni2Pt

Alexandria ALEX

Alex-ID: agm005669032 · Space group: Cmcm (#63)

Basic Information

Formula
V3Ni2Pt
Alex-ID
agm005669032
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.88
ų
Cell a
4.6460
Å
Cell b
5.8295
Å
Cell c
5.8295
Å
α angle
90.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Ni2Pt
V
6.00 · 50.0%
Ni
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-92.0240
eV
Raw total energy
-92.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.8053
Total magnetisation
1.0866
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

VNi3 V3Pt VPt

Computed at

2023-08-25 08:07:16.736144

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: agm005669032).

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 agm005669032
data_agm005669032
_cell_length_a     4.64596
_cell_length_b     5.82950
_cell_length_c     5.82950
_cell_angle_alpha  90.26202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.88215
_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 0.75000 0.40066 0.09617 1.00000
  V2 V 0.75000 0.09617 0.40066 1.00000
  V3 V 0.25000 0.59934 0.90383 1.00000
  V4 V 0.75000 0.92138 0.92138 1.00000
  V5 V 0.25000 0.07862 0.07862 1.00000
  V6 V 0.25000 0.90383 0.59934 1.00000
  Ni1 Ni 0.50000 0.74985 0.25015 1.00000
  Ni2 Ni 0.00000 0.74985 0.25015 1.00000
  Ni3 Ni 0.00000 0.25015 0.74985 1.00000
  Ni4 Ni 0.50000 0.25015 0.74985 1.00000
  Pt1 Pt 0.25000 0.37711 0.37711 1.00000
  Pt2 Pt 0.75000 0.62289 0.62289 1.00000
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