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Ti4H2N3

Alexandria ALEX

Alex-ID: agm005687877 · Space group: C2/m (#12)

Basic Information

Formula
Ti4H2N3
Alex-ID
agm005687877
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.39
ų
Cell a
2.9505
Å
Cell b
5.2209
Å
Cell c
6.2614
Å
α angle
80.36
°
β angle
76.37
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4H2N3
Ti
4.00 · 44.4%
H
2.00 · 22.2%
N
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.3856
eV/atom
Corrected total energy
-74.3870
eV
Raw total energy
-74.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7290
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

Ti2H2N TiN

Computed at

2023-06-27 03:23:22.117849

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: agm005687877).

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 agm005687877
data_agm005687877
_cell_length_a     2.95052
_cell_length_b     5.22090
_cell_length_c     6.26137
_cell_angle_alpha  80.36482
_cell_angle_beta   76.37223
_cell_angle_gamma  73.58644
_cell_volume       89.38997
_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 0.77356 0.15587 0.29700 1.00000
  Ti2 Ti 0.22644 0.84413 0.70300 1.00000
  Ti3 Ti 0.40247 0.30270 0.89236 1.00000
  Ti4 Ti 0.59753 0.69730 0.10764 1.00000
  H1 H 0.63995 0.09898 0.62113 1.00000
  H2 H 0.36005 0.90102 0.37887 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.17852 0.42742 0.21555 1.00000
  N3 N 0.82148 0.57258 0.78445 1.00000
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