Li4Ni3Ge3(SbO8)2

Alexandria ALEX

Alex-ID: agm010181817 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li4Ni3Ge3(SbO8)2

Alex-ID

agm010181817

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

293.15

Å³

Cell a

5.9470

Cell b

5.9470

Cell c

9.6377

α angle

88.85

β angle

91.15

γ angle

120.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Ni3Ge3(SbO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0365

eV/atom

Formation energy

-1.9045

eV/atom

Corrected total energy

-179.7618

Raw total energy

-162.0332

Electronic Structure

Indirect band gap

0.8630

Direct band gap

0.8780

DOS at Fermi level

-0.0379

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A2B3C3D4E16_5_spg8

Decomposition

LiNiSbO4 Li2NiGe3O8

Computed at

2025-01-21 03:29:12

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: agm010181817).

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 agm010181817
data_agm010181817
_cell_length_a     5.94699
_cell_length_b     5.94699
_cell_length_c     9.63772
_cell_angle_alpha  88.85422
_cell_angle_beta   91.14578
_cell_angle_gamma  120.65348
_cell_volume       293.14743
_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 0.66178 0.33822 0.90078 1.00000
  Li2 Li 0.99762 0.00238 0.98279 1.00000
  Li3 Li 0.00093 0.99907 0.49416 1.00000
  Li4 Li 0.32495 0.67505 0.41038 1.00000
  Ni1 Ni 0.82886 0.17114 0.21384 1.00000
  Ni2 Ni 0.17253 0.33871 0.71159 1.00000
  Ni3 Ni 0.66129 0.82747 0.71159 1.00000
  Ge1 Ge 0.17265 0.82735 0.71783 1.00000
  Ge2 Ge 0.33877 0.17052 0.21476 1.00000
  Ge3 Ge 0.82948 0.66123 0.21476 1.00000
  Sb1 Sb 0.67094 0.32906 0.49147 1.00000
  Sb2 Sb 0.34135 0.65865 0.98206 1.00000
  O1 O 0.51377 0.48623 0.33687 1.00000
  O2 O 0.65301 0.34699 0.11105 1.00000
  O3 O 0.00916 0.99084 0.30247 1.00000
  O4 O 0.01684 0.98316 0.79848 1.00000
  O5 O 0.16493 0.83507 0.10339 1.00000
  O6 O 0.83942 0.16058 0.58267 1.00000
  O7 O 0.31512 0.68488 0.61149 1.00000
  O8 O 0.48395 0.51605 0.85150 1.00000
  O9 O 0.33612 0.16135 0.59377 1.00000
  O10 O 0.83865 0.66388 0.59377 1.00000
  O11 O 0.50044 0.04058 0.33870 1.00000
  O12 O 0.95942 0.49956 0.33870 1.00000
  O13 O 0.03048 0.52316 0.85051 1.00000
  O14 O 0.47684 0.96952 0.85051 1.00000
  O15 O 0.17230 0.32323 0.10023 1.00000
  O16 O 0.67677 0.82770 0.10023 1.00000

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