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SrNb3(VN4)2

Alexandria ALEX

Alex-ID: agm040257410 · Space group: R3m (#160)

Basic Information

Formula
SrNb3(VN4)2
Alex-ID
agm040257410
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
178.16
ų
Cell a
6.2130
Å
Cell b
6.2130
Å
Cell c
6.2130
Å
α angle
62.27
°
β angle
62.27
°
γ angle
62.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNb3(VN4)2
Sr
1.00 · 7.1%
Nb
3.00 · 21.4%
V
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
-0.9324
eV/atom
Corrected total energy
-126.8094
eV
Raw total energy
-126.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9511
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Nb5N6 SrN6 Sr2VN3 VN

Computed at

2024-08-15 01:41:30.342377

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: agm040257410).

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 agm040257410
data_agm040257410
_cell_length_a     6.21301
_cell_length_b     6.21301
_cell_length_c     6.21301
_cell_angle_alpha  62.26504
_cell_angle_beta   62.26504
_cell_angle_gamma  62.26504
_cell_volume       178.16139
_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
  Sr1 Sr 0.88890 0.88890 0.88890 1.00000
  Nb1 Nb 0.50247 0.50247 0.00493 1.00000
  Nb2 Nb 0.00493 0.50247 0.50247 1.00000
  Nb3 Nb 0.50247 0.00493 0.50247 1.00000
  V1 V 0.12017 0.12017 0.12017 1.00000
  V2 V 0.51583 0.51583 0.51583 1.00000
  N1 N 0.24657 0.24657 0.24657 1.00000
  N2 N 0.73345 0.73345 0.73345 1.00000
  N3 N 0.23362 0.75719 0.23362 1.00000
  N4 N 0.75719 0.23362 0.23362 1.00000
  N5 N 0.23362 0.23362 0.75719 1.00000
  N6 N 0.71659 0.71659 0.32024 1.00000
  N7 N 0.32024 0.71659 0.71659 1.00000
  N8 N 0.71659 0.32024 0.71659 1.00000
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