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Li5Ni3(SbO5)2

Alexandria ALEX

Alex-ID: agm005288291 · Space group: P-1 (#2)

Basic Information

Formula
Li5Ni3(SbO5)2
Alex-ID
agm005288291
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.20
ų
Cell a
5.2300
Å
Cell b
6.6587
Å
Cell c
8.0140
Å
α angle
131.44
°
β angle
72.62
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ni3(SbO5)2
Li
5.00 · 25.0%
Ni
3.00 · 15.0%
Sb
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-1.7390
eV/atom
Corrected total energy
-119.5268
eV
Raw total energy
-106.0119
eV

Electronic Structure

Indirect band gap
0.3060
eV
Direct band gap
0.5049
eV
DOS at Fermi level
0.4155
Total magnetisation
4.9986
μB

Additional Information

Prototype ID

A2B3C5D10_22_spg2

Decomposition

LiNiSbO4 Li3SbO4 Li3Ni2SbO6 Ni

Computed at

2024-10-17 05:55:59

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: agm005288291).

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 agm005288291
data_agm005288291
_cell_length_a     5.23005
_cell_length_b     6.65872
_cell_length_c     8.01405
_cell_angle_alpha  131.43603
_cell_angle_beta   72.61747
_cell_angle_gamma  98.51344
_cell_volume       199.19705
_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 0.82106 0.50673 0.39857 1.00000
  Li2 Li 0.59525 0.51132 0.80987 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.40475 0.48868 0.19013 1.00000
  Li5 Li 0.17894 0.49327 0.60143 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.79838 0.99898 0.89676 1.00000
  Ni3 Ni 0.20162 0.00102 0.10324 1.00000
  Sb1 Sb 0.39250 0.99810 0.70454 1.00000
  Sb2 Sb 0.60750 0.00190 0.29546 1.00000
  O1 O 0.11974 0.22943 0.01962 1.00000
  O2 O 0.48245 0.77048 0.76274 1.00000
  O3 O 0.66215 0.77934 0.38147 1.00000
  O4 O 0.90440 0.22853 0.42445 1.00000
  O5 O 0.68070 0.23532 0.84547 1.00000
  O6 O 0.31930 0.76468 0.15453 1.00000
  O7 O 0.09560 0.77147 0.57555 1.00000
  O8 O 0.33785 0.22066 0.61853 1.00000
  O9 O 0.51755 0.22952 0.23726 1.00000
  O10 O 0.88026 0.77057 0.98038 1.00000
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