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Sr2Nb(NO)2

Alexandria ALEX

Alex-ID: agm005485657 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Nb(NO)2
Alex-ID
agm005485657
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.67
ų
Cell a
7.1201
Å
Cell b
7.1201
Å
Cell c
7.1201
Å
α angle
146.82
°
β angle
146.82
°
γ angle
47.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nb(NO)2
Sr
2.00 · 28.6%
Nb
1.00 · 14.3%
N
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-2.0082
eV/atom
Corrected total energy
-53.3276
eV
Raw total energy
-51.9230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9127
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Sr6Nb2O11 Nb5N6 SrN6 SrO

Computed at

2023-03-18 00:18:18.645416

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: agm005485657).

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 agm005485657
data_agm005485657
_cell_length_a     7.12006
_cell_length_b     7.12006
_cell_length_c     7.12006
_cell_angle_alpha  146.82111
_cell_angle_beta   146.82111
_cell_angle_gamma  47.62873
_cell_volume       107.67469
_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 0.35075 0.35075 0.00000 1.00000
  Sr2 Sr 0.64925 0.64925 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  O1 O 0.16231 0.16231 0.00000 1.00000
  O2 O 0.83769 0.83769 0.00000 1.00000
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