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Sr2VN2

Alexandria ALEX

Alex-ID: agm002291002 · Space group: C2/m (#12)

Basic Information

Formula
Sr2VN2
Alex-ID
agm002291002
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.98
ų
Cell a
5.4326
Å
Cell b
6.3878
Å
Cell c
7.1240
Å
α angle
62.40
°
β angle
67.58
°
γ angle
64.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VN2
Sr
4.00 · 40.0%
N
4.00 · 40.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.9082
eV/atom
Corrected total energy
-65.8876
eV
Raw total energy
-65.8876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.6080
Total magnetisation
1.2966
μB

Additional Information

Prototype ID

AB2C2_1598_spg12

Decomposition

V2N Sr2VN3 Sr

Computed at

2023-03-26 10:06:50.273366

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: agm002291002).

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 agm002291002
data_agm002291002
_cell_length_a     5.43259
_cell_length_b     6.38778
_cell_length_c     7.12400
_cell_angle_alpha  62.40148
_cell_angle_beta   67.58134
_cell_angle_gamma  64.83160
_cell_volume       192.98042
_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 0.31761 0.74316 0.62156 1.00000
  Sr2 Sr 0.68239 0.25684 0.37844 1.00000
  Sr3 Sr 0.96645 0.29153 0.77558 1.00000
  Sr4 Sr 0.03355 0.70847 0.22442 1.00000
  N1 N 0.79734 0.76380 0.64149 1.00000
  N2 N 0.20266 0.23620 0.35851 1.00000
  N3 N 0.50674 0.79202 0.19455 1.00000
  N4 N 0.49326 0.20798 0.80545 1.00000
  V1 V 0.63083 0.86664 0.87159 1.00000
  V2 V 0.36917 0.13336 0.12842 1.00000
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