Ti3(NCl3)2
Alexandria ALEXAlex-ID: agm071345451 · Space group: P4_332 (#212)
Basic Information
Formula
Ti3(NCl3)2
Alex-ID
agm071345451
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
893.95
ų
Cell a
9.6332
Å
Cell b
9.6332
Å
Cell c
9.6332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti3(NCl3)2
Ti
12.00 · 27.3%
N
8.00 · 18.2%
Cl
24.00 · 54.5%
Energy & Stability
Energy above hull
0.1197
eV/atom
Formation energy
-1.8322
eV/atom
Corrected total energy
-269.0700
eV
Raw total energy
-269.0700
eV
Electronic Structure
Indirect band gap
1.3561
eV
Direct band gap
1.3561
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6_796_spg212
Decomposition
TiNCl TiCl4
Computed at
2024-09-10 09:11:21.293836
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: agm071345451).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071345451
data_agm071345451
_cell_length_a 9.63320
_cell_length_b 9.63320
_cell_length_c 9.63320
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 893.94557
_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
Ti1 Ti 0.62500 0.09276 0.15724 1.00000
Ti2 Ti 0.87500 0.90724 0.65724 1.00000
Ti3 Ti 0.37500 0.59276 0.34276 1.00000
Ti4 Ti 0.12500 0.40724 0.84276 1.00000
Ti5 Ti 0.15724 0.62500 0.09276 1.00000
Ti6 Ti 0.65724 0.87500 0.90724 1.00000
Ti7 Ti 0.34276 0.37500 0.59276 1.00000
Ti8 Ti 0.84276 0.12500 0.40724 1.00000
Ti9 Ti 0.09276 0.15724 0.62500 1.00000
Ti10 Ti 0.90724 0.65724 0.87500 1.00000
Ti11 Ti 0.59276 0.34276 0.37500 1.00000
Ti12 Ti 0.40724 0.84276 0.12500 1.00000
N1 N 0.85211 0.85211 0.85211 1.00000
N2 N 0.64789 0.14789 0.35211 1.00000
N3 N 0.14789 0.35211 0.64789 1.00000
N4 N 0.35211 0.64789 0.14789 1.00000
N5 N 0.10211 0.60211 0.89789 1.00000
N6 N 0.39789 0.39789 0.39789 1.00000
N7 N 0.60211 0.89789 0.10211 1.00000
N8 N 0.89789 0.10211 0.60211 1.00000
Cl1 Cl 0.62128 0.60068 0.35501 1.00000
Cl2 Cl 0.87872 0.39932 0.85501 1.00000
Cl3 Cl 0.37872 0.10068 0.14499 1.00000
Cl4 Cl 0.12128 0.89932 0.64499 1.00000
Cl5 Cl 0.35501 0.62128 0.60068 1.00000
Cl6 Cl 0.85501 0.87872 0.39932 1.00000
Cl7 Cl 0.14499 0.37872 0.10068 1.00000
Cl8 Cl 0.64499 0.12128 0.89932 1.00000
Cl9 Cl 0.60068 0.35501 0.62128 1.00000
Cl10 Cl 0.39932 0.85501 0.87872 1.00000
Cl11 Cl 0.10068 0.14499 0.37872 1.00000
Cl12 Cl 0.89932 0.64499 0.12128 1.00000
Cl13 Cl 0.85068 0.37128 0.39499 1.00000
Cl14 Cl 0.64932 0.62872 0.89499 1.00000
Cl15 Cl 0.35068 0.12872 0.60501 1.00000
Cl16 Cl 0.14932 0.87128 0.10501 1.00000
Cl17 Cl 0.87128 0.10501 0.14932 1.00000
Cl18 Cl 0.12872 0.60501 0.35068 1.00000
Cl19 Cl 0.62872 0.89499 0.64932 1.00000
Cl20 Cl 0.37128 0.39499 0.85068 1.00000
Cl21 Cl 0.60501 0.35068 0.12872 1.00000
Cl22 Cl 0.10501 0.14932 0.87128 1.00000
Cl23 Cl 0.39499 0.85068 0.37128 1.00000
Cl24 Cl 0.89499 0.64932 0.62872 1.00000
