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V2Cr3AgN6

Alexandria ALEX

Alex-ID: agm040447035 · Space group: C2/m (#12)

Basic Information

Formula
V2Cr3AgN6
Alex-ID
agm040447035
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.05
ų
Cell a
7.8539
Å
Cell b
7.8539
Å
Cell c
5.6053
Å
α angle
89.37
°
β angle
89.37
°
γ angle
21.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr3AgN6
V
2.00 · 16.7%
Cr
3.00 · 25.0%
Ag
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3642
eV/atom
Formation energy
-0.4706
eV/atom
Corrected total energy
-103.3200
eV
Raw total energy
-103.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.5515
Total magnetisation
7.4162
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

CrN2 CrN Ag VN

Computed at

2024-08-08 04:06:09.140398

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: agm040447035).

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 agm040447035
data_agm040447035
_cell_length_a     7.85388
_cell_length_b     7.85388
_cell_length_c     5.60532
_cell_angle_alpha  89.36601
_cell_angle_beta   89.36601
_cell_angle_gamma  21.20379
_cell_volume       125.04697
_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 0.15211 0.15211 0.62130 1.00000
  V2 V 0.84789 0.84789 0.37870 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.17807 0.17807 0.12740 1.00000
  Cr3 Cr 0.82193 0.82193 0.87260 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  N1 N 0.69575 0.69575 0.85731 1.00000
  N2 N 0.35183 0.35183 0.63123 1.00000
  N3 N 0.30425 0.30425 0.14269 1.00000
  N4 N 0.95861 0.95861 0.28766 1.00000
  N5 N 0.04139 0.04139 0.71234 1.00000
  N6 N 0.64817 0.64817 0.36877 1.00000
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