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CaV5N6

Alexandria ALEX

Alex-ID: agm040743482 · Space group: C2/m (#12)

Basic Information

Formula
CaV5N6
Alex-ID
agm040743482
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.87
ų
Cell a
5.2008
Å
Cell b
5.2008
Å
Cell c
5.1627
Å
α angle
80.50
°
β angle
80.50
°
γ angle
119.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV5N6
Ca
1.00 · 8.3%
V
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
-1.0959
eV/atom
Corrected total energy
-108.4611
eV
Raw total energy
-108.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.4468
Total magnetisation
1.6314
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ca2VN3 VN

Computed at

2024-08-08 01:59:52.041332

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: agm040743482).

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 agm040743482
data_agm040743482
_cell_length_a     5.20083
_cell_length_b     5.20083
_cell_length_c     5.16268
_cell_angle_alpha  80.50443
_cell_angle_beta   80.50443
_cell_angle_gamma  119.47416
_cell_volume       114.87262
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  V1 V 0.82318 0.17682 0.50000 1.00000
  V2 V 0.17682 0.82318 0.50000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.65937 0.34063 0.00000 1.00000
  V5 V 0.34063 0.65937 0.00000 1.00000
  N1 N 0.55952 0.91292 0.26285 1.00000
  N2 N 0.73234 0.73234 0.73811 1.00000
  N3 N 0.44048 0.08708 0.73715 1.00000
  N4 N 0.91292 0.55952 0.26285 1.00000
  N5 N 0.26766 0.26766 0.26189 1.00000
  N6 N 0.08708 0.44048 0.73715 1.00000
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