Navigation

HEAS Data Platform · Materials Science Database

Sr3Ti(NbN2)4

Alexandria ALEX

Alex-ID: agm045104559 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Ti(NbN2)4
Alex-ID
agm045104559
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.25
ų
Cell a
6.7679
Å
Cell b
6.7679
Å
Cell c
6.7679
Å
α angle
57.24
°
β angle
57.24
°
γ angle
57.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ti(NbN2)4
Sr
3.00 · 18.8%
Ti
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-1.0695
eV/atom
Corrected total energy
-133.9748
eV
Raw total energy
-133.9748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.0883
Total magnetisation
0.1375
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

TiN Sr2NbN3 NbN

Computed at

2024-10-15 13:32:08.964382

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: agm045104559).

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 agm045104559
data_agm045104559
_cell_length_a     6.76785
_cell_length_b     6.76785
_cell_length_c     6.76785
_cell_angle_alpha  57.23639
_cell_angle_beta   57.23639
_cell_angle_gamma  57.23639
_cell_volume       205.24719
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.77997 0.25123 0.25123 1.00000
  N2 N 0.25123 0.25123 0.77997 1.00000
  N3 N 0.23245 0.23245 0.23245 1.00000
  N4 N 0.25123 0.77997 0.25123 1.00000
  N5 N 0.74877 0.22003 0.74877 1.00000
  N6 N 0.76755 0.76755 0.76755 1.00000
  N7 N 0.74877 0.74877 0.22003 1.00000
  N8 N 0.22003 0.74877 0.74877 1.00000
Get direct link