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Li2(LaZn)3

Alexandria ALEX

Alex-ID: agm005579263 · Space group: Immm (#71)

Basic Information

Formula
Li2(LaZn)3
Alex-ID
agm005579263
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.76
ų
Cell a
3.6799
Å
Cell b
5.3415
Å
Cell c
10.7163
Å
α angle
104.43
°
β angle
99.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(LaZn)3
Li
2.00 · 25.0%
La
3.00 · 37.5%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-23.9019
eV
Raw total energy
-23.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

LaZn Li

Computed at

2023-06-05 22:05:40.908569

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: agm005579263).

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 agm005579263
data_agm005579263
_cell_length_a     3.67987
_cell_length_b     5.34147
_cell_length_c     10.71628
_cell_angle_alpha  104.43149
_cell_angle_beta   99.88639
_cell_angle_gamma  90.00001
_cell_volume       200.76035
_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 0.73221 0.23221 0.46442 1.00000
  Li2 Li 0.26779 0.76779 0.53558 1.00000
  La1 La 0.62615 0.62615 0.25230 1.00000
  La2 La 0.37385 0.37385 0.74770 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.13341 0.13341 0.26681 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.86659 0.86659 0.73319 1.00000
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