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SrY2NbN4

Alexandria ALEX

Alex-ID: agm004776996 · Space group: Cmcm (#63)

Basic Information

Formula
SrY2NbN4
Alex-ID
agm004776996
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.89
ų
Cell a
3.4728
Å
Cell b
6.3472
Å
Cell c
12.2110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrY2NbN4
Sr
2.00 · 12.5%
Y
4.00 · 25.0%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-1.4054
eV/atom
Corrected total energy
-135.4768
eV
Raw total energy
-135.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

YNbN2 Sr2NbN3 YN

Computed at

2022-07-18 12:09:41.286635

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: agm004776996).

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 agm004776996
data_agm004776996
_cell_length_a     3.47276
_cell_length_b     6.34716
_cell_length_c     12.21101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.87668
_cell_volume       258.88949
_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 0.09906 0.19812 0.75000 1.00000
  Sr2 Sr 0.90094 0.80188 0.25000 1.00000
  Y1 Y 0.37134 0.74268 0.53440 1.00000
  Y2 Y 0.62866 0.25732 0.03440 1.00000
  Y3 Y 0.62866 0.25732 0.46560 1.00000
  Y4 Y 0.37134 0.74268 0.96560 1.00000
  Nb1 Nb 0.83384 0.66768 0.75000 1.00000
  Nb2 Nb 0.16616 0.33232 0.25000 1.00000
  N1 N 0.25752 0.51504 0.11896 1.00000
  N2 N 0.74248 0.48496 0.61896 1.00000
  N3 N 0.74248 0.48496 0.88104 1.00000
  N4 N 0.25752 0.51504 0.38104 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42543 0.85086 0.75000 1.00000
  N8 N 0.57457 0.14914 0.25000 1.00000
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