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Ba8Li4I

Alexandria ALEX

Alex-ID: agm097389769 · Space group: Cm (#8)

Basic Information

Formula
Ba8Li4I
Alex-ID
agm097389769
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
634.93
ų
Cell a
4.5009
Å
Cell b
12.4268
Å
Cell c
12.1613
Å
α angle
73.52
°
β angle
100.66
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Li4I
Ba
8.00 · 61.5%
Li
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-26.2475
eV
Raw total energy
-26.2475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
16.3091
Total magnetisation
0.5876
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

Ba Li BaI2

Computed at

2025-06-16 12:22:16

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: agm097389769).

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 agm097389769
data_agm097389769
_cell_length_a     4.50085
_cell_length_b     12.42682
_cell_length_c     12.16128
_cell_angle_alpha  73.52172
_cell_angle_beta   100.65622
_cell_angle_gamma  100.48181
_cell_volume       634.93169
_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
  Ba1 Ba 0.74607 0.07531 0.10909 1.00000
  Ba2 Ba 0.58576 0.63553 0.23109 1.00000
  Ba3 Ba 0.77524 0.60237 0.63936 1.00000
  Ba4 Ba 0.61429 0.24999 0.67016 1.00000
  Ba5 Ba 0.29130 0.87453 0.40033 1.00000
  Ba6 Ba 0.45114 0.26739 0.32086 1.00000
  Ba7 Ba 0.31966 0.39510 0.93838 1.00000
  Ba8 Ba 0.47236 0.84779 0.79009 1.00000
  Li1 Li 0.10514 0.85137 0.05492 1.00000
  Li2 Li 0.95441 0.62621 0.97763 1.00000
  Li3 Li 0.11740 0.45732 0.46750 1.00000
  Li4 Li 0.94594 0.05269 0.52991 1.00000
  I1 I 0.12130 0.06438 0.87068 1.00000
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