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SrLaNbN3

Alexandria ALEX

Alex-ID: agm005030656 · Space group: C2/m (#12)

Basic Information

Formula
SrLaNbN3
Alex-ID
agm005030656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.21
ų
Cell a
4.0031
Å
Cell b
7.2887
Å
Cell c
7.3884
Å
α angle
104.42
°
β angle
90.00
°
γ angle
105.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaNbN3
Sr
2.00 · 16.7%
La
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-1.2039
eV/atom
Corrected total energy
-95.5351
eV
Raw total energy
-95.5350
eV

Electronic Structure

Indirect band gap
0.5161
eV
Direct band gap
0.8143
eV
DOS at Fermi level
-0.2230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_486_spg12

Decomposition

LaN Sr2NbN3 LaNbN2

Computed at

2022-07-07 03:08:16.408296

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: agm005030656).

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 agm005030656
data_agm005030656
_cell_length_a     4.00314
_cell_length_b     7.28867
_cell_length_c     7.38839
_cell_angle_alpha  104.42164
_cell_angle_beta   90.00000
_cell_angle_gamma  105.93902
_cell_volume       200.21355
_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 0.33847 0.67693 0.91577 1.00000
  Sr2 Sr 0.66153 0.32307 0.08423 1.00000
  La1 La 0.64837 0.29674 0.56980 1.00000
  La2 La 0.35163 0.70326 0.43020 1.00000
  Nb1 Nb 0.00026 0.00051 0.22204 1.00000
  Nb2 Nb 0.99974 0.99949 0.77796 1.00000
  N1 N 0.85164 0.70328 0.18665 1.00000
  N2 N 0.84408 0.68817 0.65495 1.00000
  N3 N 0.50306 0.00611 0.28110 1.00000
  N4 N 0.15592 0.31183 0.34505 1.00000
  N5 N 0.49694 0.99389 0.71890 1.00000
  N6 N 0.14836 0.29672 0.81335 1.00000
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