Navigation

HEAS Data Platform · Materials Science Database

Li8Hf3

Alexandria ALEX

Alex-ID: agm005226844 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Li8Hf3
Alex-ID
agm005226844
Elements
2
Sites
22
Space group
Im-3m (#229)
Crystal system
cubic
Volume
417.99
ų
Cell a
8.1582
Å
Cell b
8.1582
Å
Cell c
8.1582
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Hf3
Li
16.00 · 72.7%
Hf
6.00 · 27.3%

Energy & Stability

Energy above hull
0.2645
eV/atom
Formation energy
0.2645
eV/atom
Corrected total energy
-84.5232
eV
Raw total energy
-84.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
20.2578
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B8_0_spg229

Decomposition

Hf Li

Computed at

2023-05-09 00:09:33.575379

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: agm005226844).

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 agm005226844
data_agm005226844
_cell_length_a     8.15821
_cell_length_b     8.15821
_cell_length_c     8.15821
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       417.98725
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.50000 1.00000
  Li5 Li 0.35232 0.70465 0.35232 1.00000
  Li6 Li 0.00000 0.35232 0.64768 1.00000
  Li7 Li 0.64768 0.35232 0.00000 1.00000
  Li8 Li 0.35232 0.00000 0.64768 1.00000
  Li9 Li 0.70465 0.35232 0.35232 1.00000
  Li10 Li 0.35232 0.64768 0.00000 1.00000
  Li11 Li 0.64768 0.00000 0.35232 1.00000
  Li12 Li 0.00000 0.64768 0.35232 1.00000
  Li13 Li 0.35232 0.35232 0.70465 1.00000
  Li14 Li 0.64768 0.29535 0.64768 1.00000
  Li15 Li 0.29535 0.64768 0.64768 1.00000
  Li16 Li 0.64768 0.64768 0.29535 1.00000
  Hf1 Hf 0.77436 0.00000 0.77436 1.00000
  Hf2 Hf 0.00000 0.22564 0.22564 1.00000
  Hf3 Hf 0.22564 0.22564 0.00000 1.00000
  Hf4 Hf 0.22564 0.00000 0.22564 1.00000
  Hf5 Hf 0.00000 0.77436 0.77436 1.00000
  Hf6 Hf 0.77436 0.77436 0.00000 1.00000
Get direct link