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Nb3Cr4AgN8

Alexandria ALEX

Alex-ID: agm050519146 · Space group: R-3m (#166)

Basic Information

Formula
Nb3Cr4AgN8
Alex-ID
agm050519146
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.87
ų
Cell a
6.0579
Å
Cell b
6.0579
Å
Cell c
6.0579
Å
α angle
61.61
°
β angle
61.61
°
γ angle
61.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Cr4AgN8
Nb
3.00 · 18.8%
Cr
4.00 · 25.0%
Ag
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3033
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-144.3303
eV
Raw total energy
-144.3303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9257
Total magnetisation
9.1492
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 CrN2 CrN Ag

Computed at

2024-08-08 02:45:54.100345

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: agm050519146).

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 agm050519146
data_agm050519146
_cell_length_a     6.05789
_cell_length_b     6.05789
_cell_length_c     6.05789
_cell_angle_alpha  61.60779
_cell_angle_beta   61.60779
_cell_angle_gamma  61.60779
_cell_volume       162.86788
_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 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73220 0.25831 0.73220 1.00000
  N2 N 0.73220 0.73220 0.25831 1.00000
  N3 N 0.75805 0.75805 0.75805 1.00000
  N4 N 0.25831 0.73220 0.73220 1.00000
  N5 N 0.74169 0.26780 0.26780 1.00000
  N6 N 0.24195 0.24195 0.24195 1.00000
  N7 N 0.26780 0.26780 0.74169 1.00000
  N8 N 0.26780 0.74169 0.26780 1.00000
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