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LiZrI3

Alexandria ALEX

Alex-ID: agm002159361 · Space group: P-6c2 (#188)

Basic Information

Formula
LiZrI3
Alex-ID
agm002159361
Elements
3
Sites
10
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
319.57
ų
Cell a
6.2996
Å
Cell b
7.6535
Å
Cell c
7.6535
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZrI3
I
6.00 · 60.0%
Zr
2.00 · 20.0%
Li
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-0.8429
eV/atom
Corrected total energy
-38.6540
eV
Raw total energy
-38.6540
eV

Electronic Structure

Indirect band gap
0.0122
eV
Direct band gap
0.1755
eV
DOS at Fermi level
1.5400
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABC3_210_spg188

Decomposition

ZrI2 LiI

Computed at

2017-04-16 05:43:03

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: agm002159361).

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 agm002159361
data_agm002159361
_cell_length_a     6.29960
_cell_length_b     7.65350
_cell_length_c     7.65350
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.56848
_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
  I1 I 0.25000 0.33554 0.99940 1.00000
  I2 I 0.25000 0.00060 0.33615 1.00000
  I3 I 0.25000 0.66385 0.66446 1.00000
  I4 I 0.75000 0.66385 0.99940 1.00000
  I5 I 0.75000 0.33554 0.33615 1.00000
  I6 I 0.75000 0.00060 0.66446 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.66667 0.33333 1.00000
  Li2 Li 0.00000 0.66667 0.33333 1.00000
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