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LiHfO

Alexandria ALEX

Alex-ID: agm002094841 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiHfO
Alex-ID
agm002094841
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.67
ų
Cell a
10.7320
Å
Cell b
3.0913
Å
Cell c
5.3559
Å
α angle
90.00
°
β angle
90.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfO
Li
4.00 · 33.3%
Hf
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-1.9298
eV/atom
Corrected total energy
-90.4594
eV
Raw total energy
-87.6503
eV

Electronic Structure

Indirect band gap
0.2131
eV
Direct band gap
0.2131
eV
DOS at Fermi level
1.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4592_spg156

Decomposition

Li6Hf2O7 Li Hf

Computed at

2021-11-11 00:18:44.445380

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: agm002094841).

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 agm002094841
data_agm002094841
_cell_length_a     10.73197
_cell_length_b     3.09127
_cell_length_c     5.35588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.66473
_cell_angle_gamma  90.00000
_cell_volume       177.67170
_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 0.06060 0.00000 0.13519 1.00000
  Li2 Li 0.06060 0.50000 0.63519 1.00000
  Li3 Li 0.35852 0.00000 0.78721 1.00000
  Li4 Li 0.35852 0.50000 0.28721 1.00000
  Hf1 Hf 0.60393 0.00000 0.79109 1.00000
  Hf2 Hf 0.60393 0.50000 0.29109 1.00000
  Hf3 Hf 0.83646 0.00000 0.46342 1.00000
  Hf4 Hf 0.83646 0.50000 0.96342 1.00000
  O1 O 0.47264 0.00000 0.12178 1.00000
  O2 O 0.47264 0.50000 0.62178 1.00000
  O3 O 0.96971 0.00000 0.79961 1.00000
  O4 O 0.96971 0.50000 0.29961 1.00000
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