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HEAS Data Platform · Materials Science Database

Nb3V2AgN6

Alexandria ALEX

Alex-ID: agm033112193 · Space group: C2/m (#12)

Basic Information

Formula
Nb3V2AgN6
Alex-ID
agm033112193
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.09
ų
Cell a
6.6206
Å
Cell b
6.6206
Å
Cell c
7.7787
Å
α angle
68.73
°
β angle
68.73
°
γ angle
27.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3V2AgN6
Nb
3.00 · 25.0%
V
2.00 · 16.7%
Ag
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3324
eV/atom
Formation energy
-0.7972
eV/atom
Corrected total energy
-108.5790
eV
Raw total energy
-108.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.4964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nb5N6 VN N2 Ag

Computed at

2024-08-08 03:23:39.001082

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: agm033112193).

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 agm033112193
data_agm033112193
_cell_length_a     6.62057
_cell_length_b     6.62057
_cell_length_c     7.77869
_cell_angle_alpha  68.72544
_cell_angle_beta   68.72544
_cell_angle_gamma  27.71793
_cell_volume       147.09402
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82383 0.82383 0.82084 1.00000
  Nb3 Nb 0.17617 0.17617 0.17916 1.00000
  V1 V 0.83631 0.83631 0.44498 1.00000
  V2 V 0.16369 0.16369 0.55502 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33756 0.33756 0.99244 1.00000
  N2 N 0.69178 0.69178 0.38493 1.00000
  N3 N 0.66244 0.66244 0.00756 1.00000
  N4 N 0.00804 0.00804 0.68545 1.00000
  N5 N 0.99196 0.99196 0.31455 1.00000
  N6 N 0.30822 0.30822 0.61507 1.00000
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