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Ti2(H3N)3

Alexandria ALEX

Alex-ID: agm006190855 · Space group: P1 (#1)

Basic Information

Formula
Ti2(H3N)3
Alex-ID
agm006190855
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.72
ų
Cell a
7.3948
Å
Cell b
15.7371
Å
Cell c
3.6445
Å
α angle
96.07
°
β angle
90.98
°
γ angle
159.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(H3N)3
Ti
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-75.8786
eV
Raw total energy
-75.8785
eV

Electronic Structure

Indirect band gap
0.4968
eV
Direct band gap
1.2078
eV
DOS at Fermi level
0.0699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_852_spg1

Decomposition

H9N TiN

Computed at

2024-02-02 06:21:49

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: agm006190855).

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 agm006190855
data_agm006190855
_cell_length_a     7.39479
_cell_length_b     15.73711
_cell_length_c     3.64445
_cell_angle_alpha  96.07130
_cell_angle_beta   90.97528
_cell_angle_gamma  159.02946
_cell_volume       142.72306
_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 0.47830 0.82306 0.90074 1.00000
  Ti2 Ti 0.70643 0.39661 0.18045 1.00000
  N1 N 0.19768 0.70758 0.34880 1.00000
  N2 N 0.17262 0.05193 0.03038 1.00000
  N3 N 0.94519 0.47077 0.72819 1.00000
  H1 H 0.70785 0.69503 0.33980 1.00000
  H2 H 0.92125 0.23437 0.52947 1.00000
  H3 H 0.40744 0.90128 0.95737 1.00000
  H4 H 0.88934 0.73998 0.42932 1.00000
  H5 H 0.14765 0.99644 0.79874 1.00000
  H6 H 0.17797 0.01866 0.25046 1.00000
  H7 H 0.12645 0.34145 0.72010 1.00000
  H8 H 0.07316 0.46504 0.72657 1.00000
  H9 H 0.04866 0.15780 0.05961 1.00000
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