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LiZr2

Alexandria ALEX

Alex-ID: agm005462175 · Space group: C2/m (#12)

Basic Information

Formula
LiZr2
Alex-ID
agm005462175
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.92
ų
Cell a
5.6721
Å
Cell b
5.6721
Å
Cell c
7.8066
Å
α angle
70.72
°
β angle
70.72
°
γ angle
32.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr2
Li
2.00 · 33.3%
Zr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1469
eV/atom
Corrected total energy
-37.1391
eV
Raw total energy
-37.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
7.8285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2622_spg8

Decomposition

Zr Li

Computed at

2023-03-21 11:04:49.517991

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: agm005462175).

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 agm005462175
data_agm005462175
_cell_length_a     5.67213
_cell_length_b     5.67213
_cell_length_c     7.80656
_cell_angle_alpha  70.72293
_cell_angle_beta   70.72293
_cell_angle_gamma  32.55987
_cell_volume       126.92419
_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 0.17475 0.17475 0.95141 1.00000
  Li2 Li 0.82525 0.82525 0.04859 1.00000
  Zr1 Zr 0.47397 0.47397 0.25378 1.00000
  Zr2 Zr 0.83546 0.83546 0.60331 1.00000
  Zr3 Zr 0.16454 0.16454 0.39669 1.00000
  Zr4 Zr 0.52603 0.52603 0.74622 1.00000
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