Navigation

HEAS Data Platform · Materials Science Database

LiHfIn

Alexandria ALEX

Alex-ID: agm005652524 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiHfIn
Alex-ID
agm005652524
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.29
ų
Cell a
3.2147
Å
Cell b
3.2147
Å
Cell c
14.8973
Å
α angle
83.81
°
β angle
83.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfIn
Li
2.00 · 33.3%
Hf
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.0974
eV/atom
Corrected total energy
-29.8580
eV
Raw total energy
-29.8580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.1824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2426_spg160

Decomposition

Hf3In Li3In2

Computed at

2023-06-17 18:21:10.484740

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: agm005652524).

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 agm005652524
data_agm005652524
_cell_length_a     3.21472
_cell_length_b     3.21472
_cell_length_c     14.89731
_cell_angle_alpha  83.80597
_cell_angle_beta   83.80597
_cell_angle_gamma  60.00000
_cell_volume       132.28988
_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 0.19471 0.19471 0.41587 1.00000
  Li2 Li 0.80529 0.80529 0.58413 1.00000
  Hf1 Hf 0.30608 0.30608 0.08176 1.00000
  Hf2 Hf 0.69392 0.69392 0.91824 1.00000
  In1 In 0.58053 0.58053 0.25842 1.00000
  In2 In 0.41947 0.41947 0.74158 1.00000
Get direct link