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SrLi4I8

Alexandria ALEX

Alex-ID: agm097742986 · Space group: P1 (#1)

Basic Information

Formula
SrLi4I8
Alex-ID
agm097742986
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
515.75
ų
Cell a
4.7462
Å
Cell b
11.1804
Å
Cell c
10.4546
Å
α angle
69.04
°
β angle
88.96
°
γ angle
84.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi4I8
Sr
1.00 · 7.7%
Li
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-35.7194
eV
Raw total energy
-35.7194
eV

Electronic Structure

Indirect band gap
1.7702
eV
Direct band gap
1.7961
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1963_spg1

Decomposition

LiI I SrI2

Computed at

2025-06-16 12:51:07

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: agm097742986).

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 agm097742986
data_agm097742986
_cell_length_a     4.74623
_cell_length_b     11.18044
_cell_length_c     10.45462
_cell_angle_alpha  69.04286
_cell_angle_beta   88.95614
_cell_angle_gamma  84.65607
_cell_volume       515.75428
_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
  Sr1 Sr 0.31664 0.87097 0.19508 1.00000
  Li1 Li 0.06995 0.14704 0.84815 1.00000
  Li2 Li 0.29615 0.41729 0.85635 1.00000
  Li3 Li 0.00392 0.36098 0.48448 1.00000
  Li4 Li 0.79407 0.94432 0.64937 1.00000
  I1 I 0.27012 0.18655 0.07954 1.00000
  I2 I 0.35712 0.59580 0.05973 1.00000
  I3 I 0.25471 0.69480 0.76701 1.00000
  I4 I 0.24564 0.10677 0.59781 1.00000
  I5 I 0.81595 0.85025 0.41785 1.00000
  I6 I 0.46085 0.51150 0.36420 1.00000
  I7 I 0.80896 0.39207 0.72304 1.00000
  I8 I 0.80591 0.92167 0.95739 1.00000
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