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Sc2TiN3

Alexandria ALEX

Alex-ID: agm039765487 · Space group: C2/m (#12)

Basic Information

Formula
Sc2TiN3
Alex-ID
agm039765487
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.26
ų
Cell a
6.9831
Å
Cell b
6.9831
Å
Cell c
6.2600
Å
α angle
76.92
°
β angle
103.08
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiN3
Sc
4.00 · 33.3%
Ti
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.0435
eV/atom
Corrected total energy
-113.3527
eV
Raw total energy
-113.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
2.2710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

Sc5TiN6 ScTiN2

Computed at

2025-02-07 11:38:29

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: agm039765487).

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 agm039765487
data_agm039765487
_cell_length_a     6.98311
_cell_length_b     6.98311
_cell_length_c     6.26002
_cell_angle_alpha  76.91828
_cell_angle_beta   103.08172
_cell_angle_gamma  154.19281
_cell_volume       129.26208
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.83284 0.16716 0.16724 1.00000
  Sc4 Sc 0.16716 0.83284 0.83276 1.00000
  Ti1 Ti 0.83216 0.16784 0.66439 1.00000
  Ti2 Ti 0.16784 0.83216 0.33561 1.00000
  N1 N 0.33237 0.66763 0.90532 1.00000
  N2 N 0.67045 0.32955 0.57616 1.00000
  N3 N 0.66763 0.33237 0.09468 1.00000
  N4 N 0.00435 0.99565 0.25286 1.00000
  N5 N 0.99565 0.00435 0.74714 1.00000
  N6 N 0.32955 0.67045 0.42384 1.00000
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