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LiLa6Zn

Alexandria ALEX

Alex-ID: agm005823637 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiLa6Zn
Alex-ID
agm005823637
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
255.21
ų
Cell a
9.8204
Å
Cell b
9.8204
Å
Cell c
9.8204
Å
α angle
148.67
°
β angle
148.67
°
γ angle
44.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa6Zn
Li
1.00 · 12.5%
La
6.00 · 75.0%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-33.1869
eV
Raw total energy
-33.1869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

La4Zn Li La

Computed at

2023-07-30 14:00:31.657184

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: agm005823637).

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 agm005823637
data_agm005823637
_cell_length_a     9.82037
_cell_length_b     9.82037
_cell_length_c     9.82037
_cell_angle_alpha  148.67358
_cell_angle_beta   148.67358
_cell_angle_gamma  44.89200
_cell_volume       255.21045
_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
  La1 La 0.24911 0.24911 0.00000 1.00000
  La2 La 0.89219 0.39219 0.50000 1.00000
  La3 La 0.39219 0.89219 0.50000 1.00000
  La4 La 0.10781 0.60781 0.50000 1.00000
  La5 La 0.75089 0.75089 0.00000 1.00000
  La6 La 0.60781 0.10781 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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