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Li5Ni3(SbO5)2

Alexandria ALEX

Alex-ID: agm005277367 · Space group: P-1 (#2)

Basic Information

Formula
Li5Ni3(SbO5)2
Alex-ID
agm005277367
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.97
ų
Cell a
5.2803
Å
Cell b
8.0864
Å
Cell c
10.7669
Å
α angle
65.76
°
β angle
135.13
°
γ angle
140.43
°

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
0.1115
eV/atom
Formation energy
-1.7368
eV/atom
Corrected total energy
-119.4843
eV
Raw total energy
-105.9694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
2.0148
Total magnetisation
5.3417
μB

Additional Information

Prototype ID

A2B3C5D10_1_spg2

Decomposition

LiNiSbO4 Li3SbO4 Li3Ni2SbO6 Ni

Computed at

2023-05-08 06:25:25.036660

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: agm005277367).

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 agm005277367
data_agm005277367
_cell_length_a     5.28035
_cell_length_b     8.08644
_cell_length_c     10.76691
_cell_angle_alpha  65.75640
_cell_angle_beta   135.13438
_cell_angle_gamma  140.42636
_cell_volume       196.97075
_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 0.00390 0.73395 0.38748 1.00000
  Li2 Li 0.99043 0.20137 0.89389 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00957 0.79863 0.10611 1.00000
  Li5 Li 0.99610 0.26605 0.61252 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00872 0.90497 0.79928 1.00000
  Ni3 Ni 0.99128 0.09503 0.20072 1.00000
  Sb1 Sb 0.03085 0.60042 0.70775 1.00000
  Sb2 Sb 0.96915 0.39958 0.29225 1.00000
  O1 O 0.49079 0.55418 0.84115 1.00000
  O2 O 0.45995 0.83910 0.93966 1.00000
  O3 O 0.54820 0.65054 0.55700 1.00000
  O4 O 0.46526 0.73557 0.24325 1.00000
  O5 O 0.50335 0.92939 0.65799 1.00000
  O6 O 0.49665 0.07061 0.34201 1.00000
  O7 O 0.53474 0.26443 0.75675 1.00000
  O8 O 0.45180 0.34946 0.44300 1.00000
  O9 O 0.54005 0.16090 0.06034 1.00000
  O10 O 0.50921 0.44582 0.15885 1.00000
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