Li3Si2(NiO4)2

Alexandria ALEX

Alex-ID: agm005245343 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Li3Si2(NiO4)2

Alex-ID

agm005245343

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

346.36

Å³

Cell a

5.0209

Cell b

6.4113

Cell c

10.7640

α angle

88.39

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Si2(NiO4)2

6.00 · 20.0%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0963

eV/atom

Formation energy

-2.2234

eV/atom

Corrected total energy

-202.3440

Raw total energy

-182.4513

Electronic Structure

Indirect band gap

1.0027

Direct band gap

1.0608

DOS at Fermi level

-0.0527

Total magnetisation

10.1032

μB

Additional Information

Prototype ID

A2B2C3D8_6_spg7

Decomposition

Si(NiO2)2 Li2SiO3 LiO8 NiO

Computed at

2023-05-14 04:25:14.027870

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: agm005245343).

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 agm005245343
data_agm005245343
_cell_length_a     5.02092
_cell_length_b     6.41126
_cell_length_c     10.76402
_cell_angle_alpha  88.39126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.36174
_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 0.05571 0.86627 0.90630 1.00000
  Li2 Li 0.04921 0.61718 0.67438 1.00000
  Li3 Li 0.55703 0.37441 0.59117 1.00000
  Li4 Li 0.94429 0.86627 0.40630 1.00000
  Li5 Li 0.95079 0.61718 0.17438 1.00000
  Li6 Li 0.44297 0.37441 0.09116 1.00000
  Si1 Si 0.56687 0.61565 0.84283 1.00000
  Si2 Si 0.05929 0.12128 0.66061 1.00000
  Si3 Si 0.43313 0.61565 0.34283 1.00000
  Si4 Si 0.94071 0.12128 0.16061 1.00000
  Ni1 Ni 0.05581 0.34606 0.91069 1.00000
  Ni2 Ni 0.55061 0.87086 0.58622 1.00000
  Ni3 Ni 0.94419 0.34606 0.41069 1.00000
  Ni4 Ni 0.44939 0.87086 0.08622 1.00000
  O1 O 0.45455 0.81936 0.91892 1.00000
  O2 O 0.44154 0.40846 0.90871 1.00000
  O3 O 0.89391 0.61111 0.84382 1.00000
  O4 O 0.99660 0.11117 0.80739 1.00000
  O5 O 0.46208 0.64103 0.69373 1.00000
  O6 O 0.38537 0.10863 0.63184 1.00000
  O7 O 0.93160 0.91065 0.59385 1.00000
  O8 O 0.95696 0.34438 0.59752 1.00000
  O9 O 0.54545 0.81936 0.41892 1.00000
  O10 O 0.55846 0.40846 0.40871 1.00000
  O11 O 0.10609 0.61111 0.34382 1.00000
  O12 O 0.00340 0.11117 0.30739 1.00000
  O13 O 0.53792 0.64103 0.19373 1.00000
  O14 O 0.61463 0.10863 0.13184 1.00000
  O15 O 0.06840 0.91065 0.09385 1.00000
  O16 O 0.04304 0.34438 0.09752 1.00000

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