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VCuNi3

Alexandria ALEX

Alex-ID: agm003705696 · Space group: P2_1/m (#11)

Basic Information

Formula
VCuNi3
Alex-ID
agm003705696
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
116.02
ų
Cell a
2.4821
Å
Cell b
6.4544
Å
Cell c
7.5755
Å
α angle
72.94
°
β angle
89.98
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuNi3
V
2.00 · 20.0%
Cu
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-0.0228
eV/atom
Corrected total energy
-61.4880
eV
Raw total energy
-61.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.7138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5593_spg11

Decomposition

VNi3 Cu

Computed at

2022-04-18 04:56:16.124203

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: agm003705696).

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 agm003705696
data_agm003705696
_cell_length_a     2.48214
_cell_length_b     6.45435
_cell_length_c     7.57546
_cell_angle_alpha  72.94114
_cell_angle_beta   89.97908
_cell_angle_gamma  89.95389
_cell_volume       116.02373
_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 0.75150 0.20970 0.95972 1.00000
  V2 V 0.24850 0.79030 0.04028 1.00000
  Cu1 Cu 0.75102 0.20164 0.43352 1.00000
  Cu2 Cu 0.24898 0.79836 0.56648 1.00000
  Ni1 Ni 0.25070 0.41206 0.15088 1.00000
  Ni2 Ni 0.74930 0.58794 0.84912 1.00000
  Ni3 Ni 0.25207 0.99327 0.24433 1.00000
  Ni4 Ni 0.74793 0.00673 0.75567 1.00000
  Ni5 Ni 0.24991 0.38102 0.64970 1.00000
  Ni6 Ni 0.75009 0.61898 0.35030 1.00000
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