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HfTiN

Alexandria ALEX

Alex-ID: agm005652587 · Space group: C2/m (#12)

Basic Information

Formula
HfTiN
Alex-ID
agm005652587
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.39
ų
Cell a
3.1625
Å
Cell b
6.1440
Å
Cell c
5.6817
Å
α angle
53.27
°
β angle
73.84
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiN
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.3749
eV/atom
Corrected total energy
-59.8509
eV
Raw total energy
-59.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.2176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10012_spg12

Decomposition

HfTi2N Hf(TiN)2 Hf3N

Computed at

2023-06-18 03:25:13.795452

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: agm005652587).

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 agm005652587
data_agm005652587
_cell_length_a     3.16249
_cell_length_b     6.14403
_cell_length_c     5.68168
_cell_angle_alpha  53.27124
_cell_angle_beta   73.84054
_cell_angle_gamma  75.08606
_cell_volume       84.39005
_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 0.11996 0.18649 0.57357 1.00000
  Hf2 Hf 0.88004 0.81351 0.42643 1.00000
  Ti1 Ti 0.63701 0.67435 0.05163 1.00000
  Ti2 Ti 0.36299 0.32565 0.94837 1.00000
  N1 N 0.74993 0.25303 0.24710 1.00000
  N2 N 0.25007 0.74697 0.75290 1.00000
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