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Ti4AlN

Alexandria ALEX

Alex-ID: agm005779324 · Space group: Cmcm (#63)

Basic Information

Formula
Ti4AlN
Alex-ID
agm005779324
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.67
ų
Cell a
3.0619
Å
Cell b
5.7053
Å
Cell c
10.0023
Å
α angle
90.00
°
β angle
98.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlN
Ti
8.00 · 66.7%
Al
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-0.6713
eV/atom
Corrected total energy
-94.6107
eV
Raw total energy
-94.6106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.3036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3184_spg63

Decomposition

Ti3AlN Ti3Al Ti2N

Computed at

2023-07-30 20:33:44.523133

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: agm005779324).

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 agm005779324
data_agm005779324
_cell_length_a     3.06191
_cell_length_b     5.70532
_cell_length_c     10.00234
_cell_angle_alpha  90.00000
_cell_angle_beta   98.80426
_cell_angle_gamma  90.00000
_cell_volume       172.67366
_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 0.30671 0.99359 0.61342 1.00000
  Ti2 Ti 0.69329 0.49359 0.38658 1.00000
  Ti3 Ti 0.30671 0.50641 0.61342 1.00000
  Ti4 Ti 0.69329 0.00641 0.38658 1.00000
  Ti5 Ti 0.90249 0.75000 0.80498 1.00000
  Ti6 Ti 0.09751 0.25000 0.19502 1.00000
  Ti7 Ti 0.50000 0.00000 0.00000 1.00000
  Ti8 Ti 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.09733 0.75000 0.19465 1.00000
  Al2 Al 0.90267 0.25000 0.80535 1.00000
  N1 N 0.78730 0.75000 0.57461 1.00000
  N2 N 0.21270 0.25000 0.42539 1.00000
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