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V2Cr2N5

Alexandria ALEX

Alex-ID: agm011990002 · Space group: C2/m (#12)

Basic Information

Formula
V2Cr2N5
Alex-ID
agm011990002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.84
ų
Cell a
5.3434
Å
Cell b
5.3434
Å
Cell c
6.1904
Å
α angle
54.18
°
β angle
54.18
°
γ angle
38.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr2N5
V
2.00 · 22.2%
Cr
2.00 · 22.2%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3675
eV/atom
Formation energy
-0.5856
eV/atom
Corrected total energy
-82.5170
eV
Raw total energy
-82.5170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.2327
Total magnetisation
2.1329
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

CrN2 CrN VN

Computed at

2024-08-14 16:24:32.966529

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: agm011990002).

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 agm011990002
data_agm011990002
_cell_length_a     5.34343
_cell_length_b     5.34343
_cell_length_c     6.19036
_cell_angle_alpha  54.17749
_cell_angle_beta   54.17749
_cell_angle_gamma  38.79142
_cell_volume       86.83668
_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 0.90800 0.90800 0.40441 1.00000
  V2 V 0.09200 0.09200 0.59559 1.00000
  Cr1 Cr 0.61280 0.61280 0.01310 1.00000
  Cr2 Cr 0.38720 0.38720 0.98690 1.00000
  N1 N 0.62942 0.62942 0.66422 1.00000
  N2 N 0.37058 0.37058 0.33578 1.00000
  N3 N 0.85891 0.85891 0.76941 1.00000
  N4 N 0.14109 0.14109 0.23059 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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