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Ac4TiN5

Alexandria ALEX

Alex-ID: agm003658857 · Space group: I4 (#79)

Basic Information

Formula
Ac4TiN5
Alex-ID
agm003658857
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
187.83
ų
Cell a
5.5557
Å
Cell b
6.4440
Å
Cell c
6.4440
Å
α angle
79.29
°
β angle
64.46
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TiN5
Ac
4.00 · 40.0%
Ti
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-1.2605
eV/atom
Corrected total energy
-76.6964
eV
Raw total energy
-76.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9161
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

TiN AcN

Computed at

2022-04-07 15:24:52.640818

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: agm003658857).

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 agm003658857
data_agm003658857
_cell_length_a     5.55574
_cell_length_b     6.44404
_cell_length_c     6.44404
_cell_angle_alpha  79.29068
_cell_angle_beta   64.46414
_cell_angle_gamma  64.46414
_cell_volume       187.83425
_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
  Ac1 Ac 0.39191 0.41220 0.81190 1.00000
  Ac2 Ac 0.80411 0.81190 0.58780 1.00000
  Ac3 Ac 0.20381 0.18810 0.41220 1.00000
  Ac4 Ac 0.61601 0.58780 0.18810 1.00000
  Ti1 Ti 0.06568 1.00000 1.00000 1.00000
  N1 N 0.92132 0.34329 0.82885 1.00000
  N2 N 0.26461 0.82885 0.65671 1.00000
  N3 N 0.75017 0.17115 0.34329 1.00000
  N4 N 0.09346 0.65671 0.17115 1.00000
  N5 N 0.39923 0.00000 0.00000 1.00000
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