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SrVN

Alexandria ALEX

Alex-ID: agm002107957 · Space group: P1 (#1)

Basic Information

Formula
SrVN
Alex-ID
agm002107957
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.69
ų
Cell a
3.0852
Å
Cell b
4.8521
Å
Cell c
8.9220
Å
α angle
90.42
°
β angle
96.60
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVN
Sr
2.00 · 33.3%
V
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4538
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-40.5990
eV
Raw total energy
-40.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0612
eV
DOS at Fermi level
4.7843
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_1493_spg8

Decomposition

V2N Sr2VN3 Sr

Computed at

2021-11-12 11:03:32.314068

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: agm002107957).

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 agm002107957
data_agm002107957
_cell_length_a     3.08520
_cell_length_b     4.85212
_cell_length_c     8.92195
_cell_angle_alpha  90.42408
_cell_angle_beta   96.59856
_cell_angle_gamma  108.49191
_cell_volume       125.68806
_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 0.43927 0.19923 0.87928 1.00000
  Sr2 Sr 0.86609 0.66546 0.46089 1.00000
  V1 V 0.03156 0.16699 0.20363 1.00000
  V2 V 0.26736 0.69116 0.12486 1.00000
  N1 N 0.64692 0.41217 0.18210 1.00000
  N2 N 0.83601 0.89535 0.02427 1.00000
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