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Na3Li4I8

Alexandria ALEX

Alex-ID: agm005706336 · Space group: R-3m (#166)

Basic Information

Formula
Na3Li4I8
Alex-ID
agm005706336
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
507.76
ų
Cell a
8.6908
Å
Cell b
8.6908
Å
Cell c
9.2431
Å
α angle
61.96
°
β angle
61.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li4I8
Na
3.00 · 20.0%
Li
4.00 · 26.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-1.0501
eV/atom
Corrected total energy
-39.7643
eV
Raw total energy
-39.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0077
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

LiI I NaI

Computed at

2023-06-29 18:08:37.442338

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: agm005706336).

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 agm005706336
data_agm005706336
_cell_length_a     8.69083
_cell_length_b     8.69083
_cell_length_c     9.24311
_cell_angle_alpha  61.95750
_cell_angle_beta   61.95749
_cell_angle_gamma  60.00011
_cell_volume       507.76292
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.36130 0.36130 0.91611 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63870 0.63870 0.08389 1.00000
  I1 I 0.24631 0.24631 0.26107 1.00000
  I2 I 0.25555 0.74863 0.24719 1.00000
  I3 I 0.74863 0.74863 0.24719 1.00000
  I4 I 0.74863 0.25555 0.24719 1.00000
  I5 I 0.75369 0.75369 0.73893 1.00000
  I6 I 0.74445 0.25137 0.75281 1.00000
  I7 I 0.25137 0.25137 0.75281 1.00000
  I8 I 0.25137 0.74445 0.75281 1.00000
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