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HEAS Data Platform · Materials Science Database

Li3Ni5I12

Alexandria ALEX

Alex-ID: agm001256554 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Li3Ni5I12
Alex-ID
agm001256554
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,483.63
ų
Cell a
14.7764
Å
Cell b
14.7764
Å
Cell c
14.7764
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni5I12
Li
12.00 · 15.0%
Ni
20.00 · 25.0%
I
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-236.5730
eV
Raw total energy
-236.5730
eV

Electronic Structure

Indirect band gap
0.0295
eV
Direct band gap
0.0295
eV
DOS at Fermi level
61.8864
Total magnetisation
4.0676
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

NiI2 Ni LiI

Computed at

2021-07-09 08:02:36.902219

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: agm001256554).

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 agm001256554
data_agm001256554
_cell_length_a     14.77643
_cell_length_b     14.77643
_cell_length_c     14.77643
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2483.62769
_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 0.75000 0.37500 0.12500 1.00000
  Li2 Li 0.87500 0.75000 0.12500 1.00000
  Li3 Li 0.37500 0.75000 0.62500 1.00000
  Li4 Li 0.25000 0.12500 0.37500 1.00000
  Li5 Li 0.87500 0.12500 0.25000 1.00000
  Li6 Li 0.37500 0.62500 0.25000 1.00000
  Li7 Li 0.62500 0.37500 0.75000 1.00000
  Li8 Li 0.12500 0.87500 0.75000 1.00000
  Li9 Li 0.75000 0.87500 0.62500 1.00000
  Li10 Li 0.62500 0.25000 0.37500 1.00000
  Li11 Li 0.12500 0.25000 0.87500 1.00000
  Li12 Li 0.25000 0.62500 0.87500 1.00000
  Ni1 Ni 0.12500 0.37500 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.37500 0.25000 0.12500 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.12500 0.75000 0.37500 1.00000
  Ni8 Ni 0.75000 0.12500 0.87500 1.00000
  Ni9 Ni 0.75000 0.62500 0.37500 1.00000
  Ni10 Ni 0.37500 0.12500 0.75000 1.00000
  Ni11 Ni 0.62500 0.87500 0.25000 1.00000
  Ni12 Ni 0.50000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  Ni15 Ni 0.25000 0.37500 0.62500 1.00000
  Ni16 Ni 0.25000 0.87500 0.12500 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.87500 0.25000 0.62500 1.00000
  Ni19 Ni 0.62500 0.75000 0.87500 1.00000
  Ni20 Ni 0.87500 0.62500 0.75000 1.00000
  I1 I 0.69614 0.12623 0.02083 1.00000
  I2 I 0.32469 0.52083 0.39460 1.00000
  I3 I 0.97917 0.37377 0.30386 1.00000
  I4 I 0.52083 0.19614 0.12623 1.00000
  I5 I 0.56991 0.69614 0.67531 1.00000
  I6 I 0.97917 0.60540 0.17531 1.00000
  I7 I 0.32469 0.80386 0.43009 1.00000
  I8 I 0.10540 0.93009 0.12623 1.00000
  I9 I 0.60540 0.97917 0.67531 1.00000
  I10 I 0.69614 0.56991 0.17531 1.00000
  I11 I 0.80386 0.47917 0.37377 1.00000
  I12 I 0.82469 0.89460 0.02083 1.00000
  I13 I 0.12623 0.69614 0.52083 1.00000
  I14 I 0.37377 0.39460 0.06991 1.00000
  I15 I 0.06991 0.89460 0.37377 1.00000
  I16 I 0.43009 0.12623 0.60540 1.00000
  I17 I 0.06991 0.17531 0.19614 1.00000
  I18 I 0.47917 0.67531 0.10540 1.00000
  I19 I 0.82469 0.93009 0.30386 1.00000
  I20 I 0.12623 0.43009 0.10540 1.00000
  I21 I 0.37377 0.97917 0.80386 1.00000
  I22 I 0.60540 0.62623 0.43009 1.00000
  I23 I 0.89460 0.82469 0.52083 1.00000
  I24 I 0.80386 0.32469 0.93009 1.00000
  I25 I 0.39460 0.37377 0.56991 1.00000
  I26 I 0.10540 0.17531 0.47917 1.00000
  I27 I 0.19614 0.67531 0.06991 1.00000
  I28 I 0.17531 0.06991 0.69614 1.00000
  I29 I 0.62623 0.02083 0.19614 1.00000
  I30 I 0.87377 0.56991 0.89460 1.00000
  I31 I 0.52083 0.32469 0.89460 1.00000
  I32 I 0.56991 0.87377 0.39460 1.00000
  I33 I 0.93009 0.82469 0.80386 1.00000
  I34 I 0.93009 0.10540 0.62623 1.00000
  I35 I 0.87377 0.30386 0.47917 1.00000
  I36 I 0.17531 0.10540 0.97917 1.00000
  I37 I 0.62623 0.60540 0.93009 1.00000
  I38 I 0.39460 0.02083 0.32469 1.00000
  I39 I 0.30386 0.43009 0.82469 1.00000
  I40 I 0.19614 0.52083 0.62623 1.00000
  I41 I 0.89460 0.06991 0.87377 1.00000
  I42 I 0.67531 0.19614 0.56991 1.00000
  I43 I 0.47917 0.80386 0.87377 1.00000
  I44 I 0.02083 0.39460 0.82469 1.00000
  I45 I 0.43009 0.30386 0.32469 1.00000
  I46 I 0.02083 0.62623 0.69614 1.00000
  I47 I 0.67531 0.47917 0.60540 1.00000
  I48 I 0.30386 0.87377 0.97917 1.00000
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