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VCoNi4

Alexandria ALEX

Alex-ID: agm005745962 · Space group: Cmcm (#63)

Basic Information

Formula
VCoNi4
Alex-ID
agm005745962
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.96
ų
Cell a
4.1237
Å
Cell b
4.9251
Å
Cell c
7.2253
Å
α angle
70.07
°
β angle
89.98
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCoNi4
V
2.00 · 16.7%
Co
2.00 · 16.7%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-78.6438
eV
Raw total energy
-78.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.7990
Total magnetisation
3.9016
μB

Additional Information

Prototype ID

ABC4_3212_spg15

Decomposition

VNi8 Co3Ni VNi3

Computed at

2023-07-31 15:08:51.379010

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: agm005745962).

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 agm005745962
data_agm005745962
_cell_length_a     4.12374
_cell_length_b     4.92511
_cell_length_c     7.22530
_cell_angle_alpha  70.07060
_cell_angle_beta   89.98348
_cell_angle_gamma  89.95175
_cell_volume       137.95686
_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 0.25000 0.80035 0.89929 1.00000
  V2 V 0.75000 0.19965 0.10071 1.00000
  Co1 Co 0.25000 0.30312 0.89375 1.00000
  Co2 Co 0.75000 0.69688 0.10625 1.00000
  Ni1 Ni 0.75312 0.29426 0.41564 1.00000
  Ni2 Ni 0.75149 0.11119 0.78090 1.00000
  Ni3 Ni 0.25312 0.20990 0.58436 1.00000
  Ni4 Ni 0.25149 0.39207 0.21910 1.00000
  Ni5 Ni 0.24688 0.70574 0.58436 1.00000
  Ni6 Ni 0.74688 0.79010 0.41564 1.00000
  Ni7 Ni 0.24851 0.88881 0.21910 1.00000
  Ni8 Ni 0.74851 0.60793 0.78090 1.00000
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