Li5Ni5(BiO6)2

Alexandria ALEX

Alex-ID: agm009675035 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Li5Ni5(BiO6)2

Alex-ID

agm009675035

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

245.79

Å³

Cell a

5.3474

Cell b

5.3474

Cell c

10.1646

α angle

84.34

β angle

84.34

γ angle

120.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5Ni5(BiO6)2

5.00 · 20.8%

2.00 · 8.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0426

eV/atom

Formation energy

-1.4509

eV/atom

Corrected total energy

-140.5705

Raw total energy

-121.3231

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.2742

DOS at Fermi level

2.6489

Total magnetisation

9.0623

μB

Additional Information

Prototype ID

A2B5C5D12_0_spg5

Decomposition

LiBiO2 Li3Ni2BiO6 NiO

Computed at

2024-05-04 12:01:19.359516

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: agm009675035).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009675035
data_agm009675035
_cell_length_a     5.34738
_cell_length_b     5.34738
_cell_length_c     10.16465
_cell_angle_alpha  84.34189
_cell_angle_beta   84.34189
_cell_angle_gamma  120.36854
_cell_volume       245.79321
_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 0.17715 0.31799 0.74775 1.00000
  Li2 Li 0.32576 0.18178 0.25476 1.00000
  Li3 Li 0.68201 0.82285 0.25225 1.00000
  Li4 Li 0.81822 0.67424 0.74524 1.00000
  Li5 Li 0.91015 0.08985 0.50000 1.00000
  Ni1 Ni 0.08537 0.91463 0.00000 1.00000
  Ni2 Ni 0.00144 0.49697 0.25184 1.00000
  Ni3 Ni 0.50303 0.99856 0.74816 1.00000
  Ni4 Ni 0.41802 0.58198 0.00000 1.00000
  Ni5 Ni 0.58262 0.41738 0.50000 1.00000
  Bi1 Bi 0.24898 0.75102 0.50000 1.00000
  Bi2 Bi 0.75141 0.24859 0.00000 1.00000
  O1 O 0.95582 0.77113 0.37575 1.00000
  O2 O 0.22887 0.04418 0.62425 1.00000
  O3 O 0.15162 0.64766 0.87805 1.00000
  O4 O 0.35234 0.84838 0.12195 1.00000
  O5 O 0.28955 0.46582 0.37868 1.00000
  O6 O 0.53418 0.71045 0.62132 1.00000
  O7 O 0.44295 0.28028 0.87521 1.00000
  O8 O 0.71972 0.55705 0.12479 1.00000
  O9 O 0.61877 0.13879 0.37655 1.00000
  O10 O 0.86121 0.38123 0.62345 1.00000
  O11 O 0.78365 0.94285 0.87240 1.00000
  O12 O 0.05715 0.21635 0.12760 1.00000

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