Navigation

HEAS Data Platform · Materials Science Database

LiHf3(TiN2)4

Alexandria ALEX

Alex-ID: agm044204550 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiHf3(TiN2)4
Alex-ID
agm044204550
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.43
ų
Cell a
6.1847
Å
Cell b
6.1847
Å
Cell c
6.1847
Å
α angle
59.78
°
β angle
59.78
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf3(TiN2)4
Li
1.00 · 6.3%
Hf
3.00 · 18.8%
Ti
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.8449
eV/atom
Corrected total energy
-156.4912
eV
Raw total energy
-156.4912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiHf4N5 LiHf2N3 TiN

Computed at

2025-02-05 13:00:41

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: agm044204550).

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 agm044204550
data_agm044204550
_cell_length_a     6.18467
_cell_length_b     6.18467
_cell_length_c     6.18467
_cell_angle_alpha  59.77793
_cell_angle_beta   59.77793
_cell_angle_gamma  59.77793
_cell_volume       166.43267
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74488 0.24931 0.74488 1.00000
  N2 N 0.24931 0.74488 0.74488 1.00000
  N3 N 0.75297 0.75297 0.75297 1.00000
  N4 N 0.74488 0.74488 0.24931 1.00000
  N5 N 0.25512 0.25512 0.75069 1.00000
  N6 N 0.24703 0.24703 0.24703 1.00000
  N7 N 0.75069 0.25512 0.25512 1.00000
  N8 N 0.25512 0.75069 0.25512 1.00000
Get direct link