Navigation

HEAS Data Platform · Materials Science Database

Li8HfO6

Alexandria ALEX

Alex-ID: agm003239130 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Li8HfO6
Alex-ID
agm003239130
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
309.85
ų
Cell a
5.7210
Å
Cell b
5.7210
Å
Cell c
10.9314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8HfO6
Li
16.00 · 53.3%
Hf
2.00 · 6.7%
O
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-2.4503
eV/atom
Corrected total energy
-183.5355
eV
Raw total energy
-175.1080
eV

Electronic Structure

Indirect band gap
3.8955
eV
Direct band gap
3.8955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_10_spg185

Decomposition

Li2O Li6Hf2O7

Computed at

2021-12-15 03:58:07.588359

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: agm003239130).

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 agm003239130
data_agm003239130
_cell_length_a     5.72098
_cell_length_b     5.72098
_cell_length_c     10.93138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       309.84677
_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 0.68352 0.76881 1.00000
  Li2 Li 0.00000 0.58408 0.12605 1.00000
  Li3 Li 1.00000 0.41592 0.62605 1.00000
  Li4 Li 1.00000 0.31648 0.26881 1.00000
  Li5 Li 0.33333 0.66667 0.40493 1.00000
  Li6 Li 0.33333 0.66667 0.90493 1.00000
  Li7 Li 0.31648 0.31648 0.76881 1.00000
  Li8 Li 0.41592 0.41592 0.12605 1.00000
  Li9 Li 0.58408 0.58408 0.62605 1.00000
  Li10 Li 0.31648 1.00000 0.26881 1.00000
  Li11 Li 0.68352 0.68352 0.26881 1.00000
  Li12 Li 0.41592 1.00000 0.62605 1.00000
  Li13 Li 0.66667 0.33333 0.90493 1.00000
  Li14 Li 0.66667 0.33333 0.40493 1.00000
  Li15 Li 0.58408 0.00000 0.12605 1.00000
  Li16 Li 0.68352 0.00000 0.76881 1.00000
  Hf1 Hf 0.00000 0.00000 0.99763 1.00000
  Hf2 Hf 0.00000 0.00000 0.49763 1.00000
  O1 O 0.00000 0.67172 0.94924 1.00000
  O2 O 1.00000 0.32828 0.44924 1.00000
  O3 O 0.33333 0.66667 0.21363 1.00000
  O4 O 0.00000 0.00000 0.17859 1.00000
  O5 O 0.00000 0.00000 0.67859 1.00000
  O6 O 0.33333 0.66667 0.71363 1.00000
  O7 O 0.32828 0.32828 0.94924 1.00000
  O8 O 0.32828 1.00000 0.44924 1.00000
  O9 O 0.67172 0.67172 0.44924 1.00000
  O10 O 0.66667 0.33333 0.71363 1.00000
  O11 O 0.66667 0.33333 0.21363 1.00000
  O12 O 0.67172 0.00000 0.94924 1.00000
Get direct link