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ThTiN3

Alexandria ALEX

Alex-ID: agm005506039 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThTiN3
Alex-ID
agm005506039
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
124.32
ų
Cell a
5.5974
Å
Cell b
5.5974
Å
Cell c
5.5974
Å
α angle
121.12
°
β angle
118.46
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTiN3
Th
2.00 · 20.0%
Ti
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-1.5137
eV/atom
Corrected total energy
-93.4867
eV
Raw total energy
-93.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1332
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Th2TiN4 Ti5N6 ThN3

Computed at

2023-03-20 11:36:46.859718

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: agm005506039).

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 agm005506039
data_agm005506039
_cell_length_a     5.59738
_cell_length_b     5.59738
_cell_length_c     5.59738
_cell_angle_alpha  121.11581
_cell_angle_beta   118.45554
_cell_angle_gamma  90.38696
_cell_volume       124.32044
_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
  Th1 Th 0.75866 0.25000 0.50866 1.00000
  Th2 Th 0.24134 0.75000 0.49134 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  N1 N 0.19459 0.19459 0.50000 1.00000
  N2 N 0.80541 0.80541 0.50000 1.00000
  N3 N 0.34858 0.25000 0.09858 1.00000
  N4 N 0.80541 0.30541 0.00000 1.00000
  N5 N 0.19459 0.69459 0.00000 1.00000
  N6 N 0.65142 0.75000 0.90142 1.00000
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