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Li4Nb3Ni3(SbO8)2

Alexandria ALEX

Alex-ID: agm005238062 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4Nb3Ni3(SbO8)2
Alex-ID
agm005238062
Elements
5
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
329.74
ų
Cell a
6.1649
Å
Cell b
6.1649
Å
Cell c
10.1397
Å
α angle
90.18
°
β angle
90.18
°
γ angle
58.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nb3Ni3(SbO8)2
Li
4.00 · 14.3%
Nb
3.00 · 10.7%
Ni
3.00 · 10.7%
Sb
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-2.1531
eV/atom
Corrected total energy
-203.0794
eV
Raw total energy
-185.3507
eV

Electronic Structure

Indirect band gap
0.3482
eV
Direct band gap
0.4642
eV
DOS at Fermi level
0.8613
Total magnetisation
7.0061
μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

Ni(SbO3)2 LiNbO3 LiNiSbO4 Ni

Computed at

2023-05-11 10:37:24.123588

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: agm005238062).

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 agm005238062
data_agm005238062
_cell_length_a     6.16493
_cell_length_b     6.16493
_cell_length_c     10.13969
_cell_angle_alpha  90.17743
_cell_angle_beta   90.17743
_cell_angle_gamma  58.83136
_cell_volume       329.74146
_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 0.66043 0.66043 0.10994 1.00000
  Li2 Li 0.99822 0.99822 0.01778 1.00000
  Li3 Li 0.99711 0.99711 0.49971 1.00000
  Li4 Li 0.32668 0.32668 0.59089 1.00000
  Nb1 Nb 0.82179 0.33697 0.78260 1.00000
  Nb2 Nb 0.33697 0.82179 0.78260 1.00000
  Nb3 Nb 0.17651 0.17651 0.28176 1.00000
  Ni1 Ni 0.83033 0.83033 0.77636 1.00000
  Ni2 Ni 0.66006 0.17282 0.29727 1.00000
  Ni3 Ni 0.17282 0.66006 0.29727 1.00000
  Sb1 Sb 0.67528 0.67528 0.50472 1.00000
  Sb2 Sb 0.34749 0.34749 0.02536 1.00000
  O1 O 0.83756 0.34022 0.40976 1.00000
  O2 O 0.52020 0.52020 0.64626 1.00000
  O3 O 0.66916 0.66916 0.89267 1.00000
  O4 O 0.99837 0.99837 0.67900 1.00000
  O5 O 0.00493 0.00493 0.20645 1.00000
  O6 O 0.34022 0.83756 0.40976 1.00000
  O7 O 0.95443 0.51095 0.65067 1.00000
  O8 O 0.51095 0.95443 0.65067 1.00000
  O9 O 0.15839 0.15839 0.87890 1.00000
  O10 O 0.83617 0.83617 0.41191 1.00000
  O11 O 0.47481 0.02191 0.16779 1.00000
  O12 O 0.02191 0.47481 0.16779 1.00000
  O13 O 0.32199 0.32199 0.40028 1.00000
  O14 O 0.69933 0.16584 0.89440 1.00000
  O15 O 0.48211 0.48211 0.16512 1.00000
  O16 O 0.16584 0.69933 0.89440 1.00000
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