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VCuN2

Alexandria ALEX

Alex-ID: agm005226899 · Space group: Pna2_1 (#33)

Basic Information

Formula
VCuN2
Alex-ID
agm005226899
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
177.56
ų
Cell a
5.3096
Å
Cell b
5.3340
Å
Cell c
6.2693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuN2
V
4.00 · 25.0%
Cu
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.5297
eV/atom
Corrected total energy
-125.2091
eV
Raw total energy
-125.2091
eV

Electronic Structure

Indirect band gap
0.5901
eV
Direct band gap
0.6812
eV
DOS at Fermi level
-0.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

N2 Cu VN

Computed at

2023-05-07 07:52:08.742989

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: agm005226899).

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 agm005226899
data_agm005226899
_cell_length_a     5.30957
_cell_length_b     5.33402
_cell_length_c     6.26934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.55621
_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 0.98953 0.58163 0.38214 1.00000
  V2 V 0.48953 0.41837 0.61786 1.00000
  V3 V 0.48953 0.91837 0.88214 1.00000
  V4 V 0.98953 0.08163 0.11786 1.00000
  Cu1 Cu 0.02181 0.59694 0.86442 1.00000
  Cu2 Cu 0.52181 0.40306 0.13558 1.00000
  Cu3 Cu 0.52181 0.90306 0.36442 1.00000
  Cu4 Cu 0.02181 0.09694 0.63558 1.00000
  N1 N 0.33929 0.56720 0.38736 1.00000
  N2 N 0.83929 0.43280 0.61264 1.00000
  N3 N 0.83929 0.93280 0.88736 1.00000
  N4 N 0.33929 0.06720 0.11264 1.00000
  N5 N 0.39937 0.58441 0.86383 1.00000
  N6 N 0.89937 0.41559 0.13617 1.00000
  N7 N 0.89937 0.91559 0.36383 1.00000
  N8 N 0.39937 0.08441 0.63617 1.00000
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