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V2AgN3

Alexandria ALEX

Alex-ID: agm005257569 · Space group: P3_121 (#152)

Basic Information

Formula
V2AgN3
Alex-ID
agm005257569
Elements
3
Sites
18
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
197.53
ų
Cell a
2.9496
Å
Cell b
2.9496
Å
Cell c
26.2170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2AgN3
V
6.00 · 33.3%
Ag
3.00 · 16.7%
N
9.00 · 50.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-0.6629
eV/atom
Corrected total energy
-146.7693
eV
Raw total energy
-146.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1882
eV
DOS at Fermi level
7.2286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_572_spg166

Decomposition

N2 Ag VN

Computed at

2023-05-07 15:05:03.515081

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: agm005257569).

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 agm005257569
data_agm005257569
_cell_length_a     2.94955
_cell_length_b     2.94955
_cell_length_c     26.21696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.52652
_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 0.76597 0.71062 0.21382 1.00000
  V2 V 0.94464 0.23403 0.88049 1.00000
  V3 V 0.28938 0.05536 0.54715 1.00000
  V4 V 0.23403 0.94464 0.11951 1.00000
  V5 V 0.71062 0.76597 0.78618 1.00000
  V6 V 0.05536 0.28938 0.45285 1.00000
  Ag1 Ag 0.00000 0.36238 0.66667 1.00000
  Ag2 Ag 0.36238 0.00000 0.33333 1.00000
  Ag3 Ag 0.63762 0.63762 0.00000 1.00000
  N1 N 0.00000 0.32711 0.16667 1.00000
  N2 N 0.32711 0.00000 0.83333 1.00000
  N3 N 0.67289 0.67289 0.50000 1.00000
  N4 N 0.35552 0.98992 0.41512 1.00000
  N5 N 0.63439 0.64448 0.08179 1.00000
  N6 N 0.01008 0.36561 0.74845 1.00000
  N7 N 0.64448 0.63439 0.91821 1.00000
  N8 N 0.98992 0.35552 0.58488 1.00000
  N9 N 0.36561 0.01008 0.25155 1.00000
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