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LiLaZr2

Alexandria ALEX

Alex-ID: agm002845232 · Space group: I-42d (#122)

Basic Information

Formula
LiLaZr2
Alex-ID
agm002845232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
199.02
ų
Cell a
4.2641
Å
Cell b
4.2641
Å
Cell c
11.3534
Å
α angle
79.18
°
β angle
79.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaZr2
Li
2.00 · 25.0%
Zr
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4543
eV/atom
Formation energy
0.4543
eV/atom
Corrected total energy
-44.2410
eV
Raw total energy
-44.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
11.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Li La Zr

Computed at

2016-12-12 11:11:36

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: agm002845232).

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 agm002845232
data_agm002845232
_cell_length_a     4.26408
_cell_length_b     4.26408
_cell_length_c     11.35343
_cell_angle_alpha  79.17627
_cell_angle_beta   79.17627
_cell_angle_gamma  90.00000
_cell_volume       199.01980
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.61413 0.12500 0.25000 1.00000
  Zr2 Zr 0.13587 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.38587 0.75000 1.00000
  Zr4 Zr 0.87500 0.86413 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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