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Li2HfNbO6

Alexandria ALEX

Alex-ID: agm004950996 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Li2HfNbO6
Alex-ID
agm004950996
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
114.36
ų
Cell a
5.2508
Å
Cell b
5.2514
Å
Cell c
5.6681
Å
α angle
62.40
°
β angle
62.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HfNbO6
Li
2.00 · 20.0%
Hf
1.00 · 10.0%
Nb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-2.9187
eV/atom
Corrected total energy
-82.7872
eV
Raw total energy
-78.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.1854
Total magnetisation
1.0452
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

LiNbO3 Li3NbO4 LiO8 HfO2

Computed at

2022-07-25 10:13:48.229649

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: agm004950996).

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 agm004950996
data_agm004950996
_cell_length_a     5.25080
_cell_length_b     5.25138
_cell_length_c     5.66807
_cell_angle_alpha  62.39967
_cell_angle_beta   62.40334
_cell_angle_gamma  59.99968
_cell_volume       114.35723
_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 0.52972 0.52979 0.41055 1.00000
  Li2 Li 0.03200 0.03204 0.90426 1.00000
  Hf1 Hf 0.81925 0.81921 0.54222 1.00000
  Nb1 Nb 0.31127 0.31146 0.06597 1.00000
  O1 O 0.58539 0.20867 0.26111 1.00000
  O2 O 0.20873 0.94480 0.26109 1.00000
  O3 O 0.94478 0.58526 0.26124 1.00000
  O4 O 0.44389 0.69040 0.76960 1.00000
  O5 O 0.69041 0.09600 0.76961 1.00000
  O6 O 0.09615 0.44398 0.76954 1.00000
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