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HEAS Data Platform · Materials Science Database

Li3NiSbO5

Alexandria ALEX

Alex-ID: agm021749335 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3NiSbO5
Alex-ID
agm021749335
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.23
ų
Cell a
5.1866
Å
Cell b
5.2210
Å
Cell c
7.9529
Å
α angle
71.79
°
β angle
71.49
°
γ angle
79.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NiSbO5
Li
6.00 · 30.0%
Ni
2.00 · 10.0%
Sb
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.9631
eV/atom
Corrected total energy
-120.1395
eV
Raw total energy
-108.7886
eV

Electronic Structure

Indirect band gap
2.4669
eV
Direct band gap
2.5564
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABC3D5_40_spg1

Decomposition

Li3SbO4 Li3Ni2SbO6

Computed at

2024-12-19 06:17:30

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: agm021749335).

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 agm021749335
data_agm021749335
_cell_length_a     5.18656
_cell_length_b     5.22097
_cell_length_c     7.95285
_cell_angle_alpha  71.79119
_cell_angle_beta   71.49436
_cell_angle_gamma  79.69370
_cell_volume       193.23072
_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 0.50776 0.76321 0.39679 1.00000
  Li2 Li 0.49266 0.57902 0.81075 1.00000
  Li3 Li 0.00183 0.50290 0.49155 1.00000
  Li4 Li 0.99771 0.69370 0.10893 1.00000
  Li5 Li 0.50284 0.42015 0.19388 1.00000
  Li6 Li 0.49513 0.22745 0.59874 1.00000
  Ni1 Ni 0.49840 0.99174 0.00419 1.00000
  Ni2 Ni 0.99865 0.29932 0.90005 1.00000
  Sb1 Sb 0.00600 0.89233 0.70533 1.00000
  Sb2 Sb 0.99190 0.10423 0.29478 1.00000
  O1 O 0.24213 0.95781 0.83975 1.00000
  O2 O 0.75830 0.66342 0.93040 1.00000
  O3 O 0.77948 0.86132 0.54040 1.00000
  O4 O 0.24351 0.77844 0.24494 1.00000
  O5 O 0.23570 0.56003 0.66179 1.00000
  O6 O 0.75901 0.42843 0.34643 1.00000
  O7 O 0.75501 0.21605 0.76221 1.00000
  O8 O 0.21932 0.13296 0.46067 1.00000
  O9 O 0.24057 0.32657 0.06409 1.00000
  O10 O 0.75981 0.05598 0.15078 1.00000
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