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Sr2VN2

Alexandria ALEX

Alex-ID: agm005265098 · Space group: Cmce (#64)

Basic Information

Formula
Sr2VN2
Alex-ID
agm005265098
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
394.75
ų
Cell a
6.3657
Å
Cell b
6.3657
Å
Cell c
12.8981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VN2
Sr
8.00 · 40.0%
V
4.00 · 20.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.9061
eV/atom
Corrected total energy
-131.7315
eV
Raw total energy
-131.7314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0956
eV
DOS at Fermi level
6.9338
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB2C2_163_spg64

Decomposition

V2N Sr2VN3 Sr

Computed at

2023-05-08 06:12:23.882896

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: agm005265098).

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 agm005265098
data_agm005265098
_cell_length_a     6.36575
_cell_length_b     6.36575
_cell_length_c     12.89812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.95244
_cell_volume       394.74651
_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 0.54250 0.45750 0.85194 1.00000
  Sr2 Sr 0.45750 0.54250 0.14806 1.00000
  Sr3 Sr 0.95750 0.04250 0.35194 1.00000
  Sr4 Sr 0.04250 0.95750 0.64806 1.00000
  Sr5 Sr 0.85113 0.14887 0.94036 1.00000
  Sr6 Sr 0.14887 0.85113 0.05964 1.00000
  Sr7 Sr 0.64887 0.35113 0.44036 1.00000
  Sr8 Sr 0.35113 0.64887 0.55964 1.00000
  V1 V 0.73097 0.26903 0.67911 1.00000
  V2 V 0.26903 0.73097 0.32089 1.00000
  V3 V 0.76903 0.23097 0.17911 1.00000
  V4 V 0.23097 0.76903 0.82089 1.00000
  N1 N 0.58400 0.41600 0.63923 1.00000
  N2 N 0.41600 0.58400 0.36077 1.00000
  N3 N 0.91600 0.08400 0.13923 1.00000
  N4 N 0.08400 0.91600 0.86077 1.00000
  N5 N 0.83267 0.16733 0.57671 1.00000
  N6 N 0.16733 0.83267 0.42329 1.00000
  N7 N 0.66733 0.33267 0.07671 1.00000
  N8 N 0.33267 0.66733 0.92329 1.00000
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