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Na3Ti(CrN3)2

Alexandria ALEX

Alex-ID: agm045234655 · Space group: P-1 (#2)

Basic Information

Formula
Na3Ti(CrN3)2
Alex-ID
agm045234655
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.11
ų
Cell a
5.1552
Å
Cell b
5.1517
Å
Cell c
5.9113
Å
α angle
72.87
°
β angle
81.47
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ti(CrN3)2
Na
3.00 · 25.0%
Ti
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-86.0304
eV
Raw total energy
-86.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
4.6071
Total magnetisation
1.0300
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Na15Cr7N19 NaCrN2 NaTi3N4 NaN3

Computed at

2024-08-08 02:20:13.988133

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: agm045234655).

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 agm045234655
data_agm045234655
_cell_length_a     5.15521
_cell_length_b     5.15170
_cell_length_c     5.91129
_cell_angle_alpha  72.87252
_cell_angle_beta   81.47182
_cell_angle_gamma  60.13559
_cell_volume       130.10665
_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
  Na1 Na 0.66903 0.17853 0.49959 1.00000
  Na2 Na 0.33097 0.82147 0.50041 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.33573 0.31122 0.06083 1.00000
  Cr2 Cr 0.66427 0.68878 0.93917 1.00000
  N1 N 0.66639 0.41283 0.80963 1.00000
  N2 N 0.01797 0.26751 0.19103 1.00000
  N3 N 0.33361 0.58717 0.19037 1.00000
  N4 N 0.34948 0.04744 0.80809 1.00000
  N5 N 0.98203 0.73249 0.80897 1.00000
  N6 N 0.65052 0.95256 0.19191 1.00000
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