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V(CrNi3)2

Alexandria ALEX

Alex-ID: agm003505202 · Space group: C2/m (#12)

Basic Information

Formula
V(CrNi3)2
Alex-ID
agm003505202
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.63
ų
Cell a
3.4916
Å
Cell b
4.3929
Å
Cell c
7.5075
Å
α angle
74.11
°
β angle
76.55
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(CrNi3)2
V
1.00 · 11.1%
Cr
2.00 · 22.2%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-63.2967
eV
Raw total energy
-63.2967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

CrNi2 VNi3 Cr

Computed at

2022-03-12 05:45:59.610562

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: agm003505202).

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 agm003505202
data_agm003505202
_cell_length_a     3.49161
_cell_length_b     4.39291
_cell_length_c     7.50751
_cell_angle_alpha  74.10929
_cell_angle_beta   76.55329
_cell_angle_gamma  66.58342
_cell_volume       100.62686
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.33017 0.60999 0.72967 1.00000
  Cr2 Cr 0.66983 0.39001 0.27033 1.00000
  Ni1 Ni 0.66860 0.71943 0.94336 1.00000
  Ni2 Ni 0.33140 0.28057 0.05664 1.00000
  Ni3 Ni 0.99907 0.83158 0.17029 1.00000
  Ni4 Ni 0.33300 0.94475 0.38924 1.00000
  Ni5 Ni 0.00093 0.16842 0.82971 1.00000
  Ni6 Ni 0.66700 0.05525 0.61076 1.00000
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