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Hf2Ti3N4

Alexandria ALEX

Alex-ID: agm005687934 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf2Ti3N4
Alex-ID
agm005687934
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.30
ų
Cell a
3.1084
Å
Cell b
3.1084
Å
Cell c
12.4662
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti3N4
Hf
2.00 · 22.2%
Ti
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.7362
eV/atom
Corrected total energy
-91.0274
eV
Raw total energy
-91.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
5.8586
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ti6N5 Hf2Ti2N3 HfN

Computed at

2023-06-27 19:22:22.177305

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: agm005687934).

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 agm005687934
data_agm005687934
_cell_length_a     3.10839
_cell_length_b     3.10839
_cell_length_c     12.46616
_cell_angle_alpha  90.02897
_cell_angle_beta   89.97103
_cell_angle_gamma  120.00854
_cell_volume       104.30331
_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 0.66705 0.33295 0.79513 1.00000
  Hf2 Hf 0.33295 0.66705 0.20487 1.00000
  Ti1 Ti 0.66591 0.33409 0.40505 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.33409 0.66591 0.59495 1.00000
  N1 N 0.33356 0.66644 0.90196 1.00000
  N2 N 0.99949 0.00051 0.31096 1.00000
  N3 N 0.00051 0.99949 0.68904 1.00000
  N4 N 0.66644 0.33356 0.09804 1.00000
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