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NaLi2I6

Alexandria ALEX

Alex-ID: agm097813613 · Space group: P1 (#1)

Basic Information

Formula
NaLi2I6
Alex-ID
agm097813613
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
375.54
ų
Cell a
7.9263
Å
Cell b
4.7304
Å
Cell c
10.2706
Å
α angle
99.58
°
β angle
98.10
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2I6
Na
1.00 · 11.1%
Li
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.7147
eV/atom
Corrected total energy
-20.8797
eV
Raw total energy
-20.8797
eV

Electronic Structure

Indirect band gap
0.3910
eV
Direct band gap
0.4778
eV
DOS at Fermi level
0.2577
Total magnetisation
1.0539
μB

Additional Information

Prototype ID

AB2C6_694_spg71

Decomposition

LiI I NaI

Computed at

2025-04-07 01:30:46

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: agm097813613).

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 agm097813613
data_agm097813613
_cell_length_a     7.92629
_cell_length_b     4.73040
_cell_length_c     10.27064
_cell_angle_alpha  99.58449
_cell_angle_beta   98.10280
_cell_angle_gamma  91.20083
_cell_volume       375.53730
_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 0.73045 0.24317 0.26521 1.00000
  Li1 Li 0.02671 0.17584 0.91389 1.00000
  Li2 Li 0.24113 0.79857 0.32053 1.00000
  I1 I 0.55935 0.52637 0.00922 1.00000
  I2 I 0.07912 0.89355 0.55810 1.00000
  I3 I 0.10123 0.24946 0.19127 1.00000
  I4 I 0.85474 0.63154 0.81987 1.00000
  I5 I 0.58272 0.79088 0.39614 1.00000
  I6 I 0.32456 0.19061 0.77577 1.00000
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