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LiHfTi

Alexandria ALEX

Alex-ID: agm005694149 · Space group: P2_1/m (#11)

Basic Information

Formula
LiHfTi
Alex-ID
agm005694149
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
120.02
ų
Cell a
5.9640
Å
Cell b
8.0139
Å
Cell c
18.7602
Å
α angle
142.86
°
β angle
154.07
°
γ angle
19.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfTi
Li
2.00 · 33.3%
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
0.1859
eV/atom
Corrected total energy
-38.4092
eV
Raw total energy
-38.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.0757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2386_spg11

Decomposition

HfTi2 Li Hf

Computed at

2023-06-19 11:33:07.969490

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: agm005694149).

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 agm005694149
data_agm005694149
_cell_length_a     5.96400
_cell_length_b     8.01387
_cell_length_c     18.76017
_cell_angle_alpha  142.86196
_cell_angle_beta   154.06652
_cell_angle_gamma  19.17919
_cell_volume       120.01712
_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 0.77776 0.84933 0.91090 1.00000
  Li2 Li 0.45768 0.79060 0.94300 1.00000
  Hf1 Hf 0.20201 0.81271 0.58745 1.00000
  Hf2 Hf 0.03288 0.82711 0.26644 1.00000
  Ti1 Ti 0.61452 0.80486 0.28520 1.00000
  Ti2 Ti 0.62048 0.83483 0.56870 1.00000
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