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Ca3TiN3

Alexandria ALEX

Alex-ID: agm005290785 · Space group: P6_3/m (#176)

Basic Information

Formula
Ca3TiN3
Alex-ID
agm005290785
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
244.21
ų
Cell a
7.5216
Å
Cell b
7.5216
Å
Cell c
4.9845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TiN3
Ca
6.00 · 42.9%
Ti
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-1.1738
eV/atom
Corrected total energy
-91.9498
eV
Raw total energy
-91.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0954
eV
DOS at Fermi level
3.3728
Total magnetisation
0.4401
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ti6N5 Ca4TiN4 Ca

Computed at

2023-05-06 17:48:59.065776

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: agm005290785).

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 agm005290785
data_agm005290785
_cell_length_a     7.52160
_cell_length_b     7.52160
_cell_length_c     4.98446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.21335
_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
  Ca1 Ca 0.90877 0.65210 0.25000 1.00000
  Ca2 Ca 0.74333 0.09123 0.25000 1.00000
  Ca3 Ca 0.34790 0.25667 0.25000 1.00000
  Ca4 Ca 0.09123 0.34790 0.75000 1.00000
  Ca5 Ca 0.25667 0.90877 0.75000 1.00000
  Ca6 Ca 0.65210 0.74333 0.75000 1.00000
  Ti1 Ti 0.66667 0.33333 0.75000 1.00000
  Ti2 Ti 0.33333 0.66667 0.25000 1.00000
  N1 N 0.88521 0.61125 0.75000 1.00000
  N2 N 0.72605 0.11479 0.75000 1.00000
  N3 N 0.38875 0.27395 0.75000 1.00000
  N4 N 0.11479 0.38875 0.25000 1.00000
  N5 N 0.27395 0.88521 0.25000 1.00000
  N6 N 0.61125 0.72605 0.25000 1.00000
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