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LiHf2Al3

Alexandria ALEX

Alex-ID: agm033110906 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiHf2Al3
Alex-ID
agm033110906
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
207.14
ų
Cell a
5.3598
Å
Cell b
5.3598
Å
Cell c
8.3258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf2Al3
Li
2.00 · 16.7%
Hf
4.00 · 33.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.3265
eV/atom
Corrected total energy
-70.0331
eV
Raw total energy
-70.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7781
Total magnetisation
1.8108
μB

Additional Information

Prototype ID

AB2C3_1701_spg63

Decomposition

Hf6Al7 Li2Al HfAl2

Computed at

2025-04-15 06:34:28

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: agm033110906).

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 agm033110906
data_agm033110906
_cell_length_a     5.35983
_cell_length_b     5.35983
_cell_length_c     8.32577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.13638
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.66667 0.33333 0.43261 1.00000
  Hf2 Hf 0.33333 0.66667 0.56739 1.00000
  Hf3 Hf 0.33333 0.66667 0.93261 1.00000
  Hf4 Hf 0.66667 0.33333 0.06739 1.00000
  Al1 Al 0.17005 0.34009 0.25000 1.00000
  Al2 Al 0.34009 0.17005 0.75000 1.00000
  Al3 Al 0.82995 0.65991 0.75000 1.00000
  Al4 Al 0.17005 0.82995 0.25000 1.00000
  Al5 Al 0.82995 0.17005 0.75000 1.00000
  Al6 Al 0.65991 0.82995 0.25000 1.00000
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