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V3Cr5N8

Alexandria ALEX

Alex-ID: agm009464516 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
V3Cr5N8
Alex-ID
agm009464516
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.68
ų
Cell a
5.8216
Å
Cell b
5.8216
Å
Cell c
5.8216
Å
α angle
61.01
°
β angle
61.01
°
γ angle
61.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cr5N8
V
3.00 · 18.8%
Cr
5.00 · 31.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.8169
eV/atom
Corrected total energy
-152.1622
eV
Raw total energy
-152.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6322
Total magnetisation
9.5878
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

CrN VN

Computed at

2024-08-15 01:38:17.977146

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: agm009464516).

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 agm009464516
data_agm009464516
_cell_length_a     5.82159
_cell_length_b     5.82159
_cell_length_c     5.82159
_cell_angle_alpha  61.00962
_cell_angle_beta   61.00962
_cell_angle_gamma  61.00962
_cell_volume       142.68391
_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 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74638 0.24983 0.24983 1.00000
  N2 N 0.24983 0.74638 0.24983 1.00000
  N3 N 0.24983 0.24983 0.74638 1.00000
  N4 N 0.74962 0.74962 0.74962 1.00000
  N5 N 0.25362 0.75017 0.75017 1.00000
  N6 N 0.75017 0.25362 0.75017 1.00000
  N7 N 0.75017 0.75017 0.25362 1.00000
  N8 N 0.25038 0.25038 0.25038 1.00000
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