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LiZr2

Alexandria ALEX

Alex-ID: agm005443567 · Space group: I4/mcm (#140)

Basic Information

Formula
LiZr2
Alex-ID
agm005443567
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
121.65
ų
Cell a
5.7282
Å
Cell b
5.7282
Å
Cell c
5.7282
Å
α angle
98.19
°
β angle
98.19
°
γ angle
135.66
°

Composition

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

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
0.1593
eV/atom
Corrected total energy
-37.0644
eV
Raw total energy
-37.0644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2210_spg140

Decomposition

Zr Li

Computed at

2023-03-21 10:49:48.370966

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: agm005443567).

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 agm005443567
data_agm005443567
_cell_length_a     5.72822
_cell_length_b     5.72822
_cell_length_c     5.72822
_cell_angle_alpha  98.18505
_cell_angle_beta   98.18505
_cell_angle_gamma  135.66440
_cell_volume       121.64627
_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 0.25000 0.25000 0.00000 1.00000
  Li2 Li 0.75000 0.75000 0.00000 1.00000
  Zr1 Zr 0.35297 0.14703 0.50000 1.00000
  Zr2 Zr 0.64703 0.85297 0.50000 1.00000
  Zr3 Zr 0.14703 0.64703 0.79406 1.00000
  Zr4 Zr 0.85297 0.35297 0.20594 1.00000
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