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Ti5Ga4N

Alexandria ALEX

Alex-ID: agm003658834 · Space group: I4/m (#87)

Basic Information

Formula
Ti5Ga4N
Alex-ID
agm003658834
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
154.11
ų
Cell a
4.7852
Å
Cell b
6.1588
Å
Cell c
6.1588
Å
α angle
81.32
°
β angle
67.14
°
γ angle
67.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga4N
Ti
5.00 · 50.0%
Ga
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-0.5674
eV/atom
Corrected total energy
-65.2181
eV
Raw total energy
-65.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5231
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti2GaN TiGa

Computed at

2022-04-07 15:48:40.880145

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: agm003658834).

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 agm003658834
data_agm003658834
_cell_length_a     4.78523
_cell_length_b     6.15876
_cell_length_c     6.15876
_cell_angle_alpha  81.31951
_cell_angle_beta   67.13944
_cell_angle_gamma  67.13944
_cell_volume       154.11179
_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 0.86692 0.34611 0.92208 1.00000
  Ti2 Ti 0.21303 0.92208 0.65389 1.00000
  Ti3 Ti 0.78900 0.07792 0.34611 1.00000
  Ti4 Ti 0.13511 0.65389 0.07792 1.00000
  Ti5 Ti 0.50120 0.00000 0.00000 1.00000
  Ga1 Ga 0.45439 0.39497 0.69829 1.00000
  Ga2 Ga 0.84936 0.69829 0.60503 1.00000
  Ga3 Ga 0.15268 0.30171 0.39497 1.00000
  Ga4 Ga 0.54765 0.60503 0.30171 1.00000
  N1 N 0.00097 1.00000 1.00000 1.00000
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