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Sr3Ti3N5

Alexandria ALEX

Alex-ID: agm005250089 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr3Ti3N5
Alex-ID
agm005250089
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.71
ų
Cell a
5.9755
Å
Cell b
7.9497
Å
Cell c
8.6925
Å
α angle
109.83
°
β angle
103.89
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ti3N5
Sr
6.00 · 27.3%
Ti
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-1.3170
eV/atom
Corrected total energy
-166.0060
eV
Raw total energy
-166.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
10.4433
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B3C5_19_spg2

Decomposition

SrTiN2 TiN Sr

Computed at

2023-05-09 03:04:09.683659

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: agm005250089).

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 agm005250089
data_agm005250089
_cell_length_a     5.97546
_cell_length_b     7.94971
_cell_length_c     8.69250
_cell_angle_alpha  109.82771
_cell_angle_beta   103.88774
_cell_angle_gamma  101.54987
_cell_volume       358.70703
_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 0.74946 0.43382 0.59614 1.00000
  Sr2 Sr 0.25054 0.56618 0.40386 1.00000
  Sr3 Sr 0.65312 0.84654 0.88483 1.00000
  Sr4 Sr 0.34688 0.15346 0.11517 1.00000
  Sr5 Sr 0.68559 0.67966 0.22405 1.00000
  Sr6 Sr 0.31441 0.32034 0.77595 1.00000
  Ti1 Ti 0.90236 0.31161 0.97136 1.00000
  Ti2 Ti 0.09764 0.68839 0.02864 1.00000
  Ti3 Ti 0.70614 0.98722 0.59523 1.00000
  Ti4 Ti 0.29386 0.01278 0.40477 1.00000
  Ti5 Ti 0.09315 0.87259 0.69477 1.00000
  Ti6 Ti 0.90685 0.12741 0.30523 1.00000
  N1 N 0.99033 0.09316 0.82025 1.00000
  N2 N 0.00967 0.90684 0.17975 1.00000
  N3 N 0.74361 0.73261 0.54046 1.00000
  N4 N 0.25639 0.26739 0.45954 1.00000
  N5 N 0.77488 0.50914 0.91685 1.00000
  N6 N 0.22512 0.49086 0.08315 1.00000
  N7 N 0.37563 0.94368 0.61818 1.00000
  N8 N 0.62437 0.05632 0.38182 1.00000
  N9 N 0.19092 0.75237 0.84927 1.00000
  N10 N 0.80908 0.24763 0.15073 1.00000
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