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Hf5TiN5

Alexandria ALEX

Alex-ID: agm003672632 · Space group: C2/m (#12)

Basic Information

Formula
Hf5TiN5
Alex-ID
agm003672632
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.15
ų
Cell a
4.5277
Å
Cell b
5.4915
Å
Cell c
6.3474
Å
α angle
107.03
°
β angle
90.00
°
γ angle
114.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TiN5
Hf
5.00 · 45.5%
Ti
1.00 · 9.1%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.7633
eV/atom
Corrected total energy
-116.8208
eV
Raw total energy
-116.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Hf2Ti2N3 Hf3N2 HfN

Computed at

2022-04-09 15:16:33.178862

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: agm003672632).

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 agm003672632
data_agm003672632
_cell_length_a     4.52769
_cell_length_b     5.49148
_cell_length_c     6.34735
_cell_angle_alpha  107.03365
_cell_angle_beta   90.00000
_cell_angle_gamma  114.34606
_cell_volume       136.14972
_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
  Hf1 Hf 0.66896 0.33793 0.32899 1.00000
  Hf2 Hf 0.66920 0.33840 0.83879 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.33080 0.66160 0.16121 1.00000
  Hf5 Hf 0.33104 0.66207 0.67101 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  N1 N 0.83230 0.66460 0.16217 1.00000
  N2 N 0.83482 0.66965 0.67001 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.16518 0.33035 0.32999 1.00000
  N5 N 0.16770 0.33540 0.83783 1.00000
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