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SrVN

Alexandria ALEX

Alex-ID: agm002107953 · Space group: C2 (#5)

Basic Information

Formula
SrVN
Alex-ID
agm002107953
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
225.35
ų
Cell a
4.1578
Å
Cell b
10.7462
Å
Cell c
5.5815
Å
α angle
90.00
°
β angle
115.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVN
Sr
4.00 · 33.3%
V
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4134
eV/atom
Formation energy
-0.5534
eV/atom
Corrected total energy
-81.6831
eV
Raw total energy
-81.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
10.3905
Total magnetisation
0.5648
μB

Additional Information

Prototype ID

ABC_6366_spg5

Decomposition

V2N Sr2VN3 Sr

Computed at

2021-11-12 11:12:20.464602

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: agm002107953).

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 agm002107953
data_agm002107953
_cell_length_a     4.15777
_cell_length_b     10.74621
_cell_length_c     5.58155
_cell_angle_alpha  90.00000
_cell_angle_beta   115.36366
_cell_angle_gamma  90.00000
_cell_volume       225.34648
_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 0.50000 0.44494 0.50000 1.00000
  Sr2 Sr 0.50000 0.94494 0.00000 1.00000
  Sr3 Sr 0.50000 0.77764 0.50000 1.00000
  Sr4 Sr 0.50000 0.27764 0.00000 1.00000
  V1 V 0.81930 0.59485 0.12284 1.00000
  V2 V 0.18070 0.59485 0.87716 1.00000
  V3 V 0.81930 0.09485 0.62284 1.00000
  V4 V 0.18070 0.09485 0.37716 1.00000
  N1 N 0.00000 0.45637 0.00000 1.00000
  N2 N 0.00000 0.95637 0.50000 1.00000
  N3 N 0.00000 0.10095 0.00000 1.00000
  N4 N 0.00000 0.60095 0.50000 1.00000
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