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LiZr2Cl8

Alexandria ALEX

Alex-ID: agm005999846 · Space group: P-3m1 (#164)

Basic Information

Formula
LiZr2Cl8
Alex-ID
agm005999846
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.44
ų
Cell a
5.1602
Å
Cell b
8.3042
Å
Cell c
8.3105
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr2Cl8
Li
1.00 · 9.1%
Zr
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-2.0387
eV/atom
Corrected total energy
-51.4665
eV
Raw total energy
-51.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.1199
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

ZrCl3 ZrCl4 LiCl

Computed at

2023-09-26 20:59:23

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: agm005999846).

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 agm005999846
data_agm005999846
_cell_length_a     5.16018
_cell_length_b     8.30423
_cell_length_c     8.31046
_cell_angle_alpha  119.98974
_cell_angle_beta   89.99608
_cell_angle_gamma  90.00007
_cell_volume       308.43578
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.23628 0.33338 0.66673 1.00000
  Zr2 Zr 0.76372 0.66662 0.33325 1.00000
  Cl1 Cl 0.25841 0.66662 0.33325 1.00000
  Cl2 Cl 0.74159 0.33338 0.66671 1.00000
  Cl3 Cl 0.75166 0.83243 0.16589 1.00000
  Cl4 Cl 0.24835 0.16606 0.33378 1.00000
  Cl5 Cl 0.24835 0.66664 0.83249 1.00000
  Cl6 Cl 0.24834 0.16758 0.83409 1.00000
  Cl7 Cl 0.75165 0.83393 0.66620 1.00000
  Cl8 Cl 0.75165 0.33336 0.16750 1.00000
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